Results for:
chemical Classification: pyrazoles

1,3,5-trimethylpyrazole

Compound Details

Synonymous names
1,3,5-TRIMETHYLPYRAZOLE
1072-91-9
1,3,5-Trimethyl-1H-pyrazole
1H-Pyrazole, 1,3,5-trimethyl-
Pyrazole, 1,3,5-trimethyl-
63938V7Z82
UNII-63938V7Z82
SCHEMBL147208
DTXSID70147951
1,3,5-Trimethylpyrazole, 97%
CHEBI:195104
HNOQAFMOBRWDKQ-UHFFFAOYSA-N
1,3,5-Trimethyl-1H-pyrazole #
BCP18636
HY-N7086
MFCD00015536
s5147
STK396612
AKOS002656998
AC-4834
CCG-266050
CS-W013666
DS-1495
MCULE-1448165985
PD088276
DB-027318
T2724
EN300-35528
11B-132
Q-101972
Q27263586
Microorganism:

Yes

IUPAC name1,3,5-trimethylpyrazole
SMILESCC1=CC(=NN1C)C
InchiInChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3
FormulaC6H10N2
PubChem ID14081
Molweight110.16
LogP1
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds pyrazoles nitrogen compounds heterocyclic compounds
CHEBI-ID195104

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


N-methyl-2-(1-methylpyrazol-4-yl)ethanamine

Compound Details

Synonymous names
N-Methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine
1093879-63-0
N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
N-Methyl-2-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine
methyl[2-(1-methylpyrazol-4-yl)ethyl]amine
methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
SCHEMBL3509780
DTXSID90679567
AMY21330
MFCD16556159
AKOS005174356
AT27263
MCULE-8294222869
DA-15664
LS-04469
CS-0301715
EN300-1231548
N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine(SALTDATA: FREE)
Microorganism:

Yes

IUPAC nameN-methyl-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCNCCC1=CN(N=C1)C
InchiInChI=1S/C7H13N3/c1-8-4-3-7-5-9-10(2)6-7/h5-6,8H,3-4H2,1-2H3
FormulaC7H13N3
PubChem ID51000371
Molweight139.2
LogP0.1
Atoms10
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationpyrazoles aromatic compounds nitrogen compounds amines heterocyclic compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


5-methyl-1H-pyrazole

Mass-Spectra

Compound Details

Synonymous names
3-Methylpyrazole
5-methyl-1H-pyrazole
1453-58-3
3-Methyl-1H-pyrazole
88054-14-2
1H-Pyrazole,5-methyl-
1H-Pyrazole, 3-methyl-
5-Methylpyrazole
3(5)-Methylpyrazole
1H-Pyrazole, 5-methyl-
Pyrazole, 5-methyl-
PYRAZOLE, 3-METHYL-
methylpyrazole
3-Methyl pyrazole
1H-pyrazole-3-methyl
MFCD00005240
MFCD08685900
W7KU1RRO6U
CHEMBL3275944
EINECS 215-925-7
UNII-W7KU1RRO6U
BRN 0001454
3-methyl-pyrazole
3-methyl-1-H-pyrazole
3-Methyl-1,2-diazole
3-Methylpyrazole, 97%
EC 215-925-7
3-methyl-1(2)H-pyrazole
5-23-05-00004 (Beilstein Handbook Reference)
Pyrazole, 3(or 5)-methyl-
DTXSID3073260
5-Methyl-1H-pyrazole, AldrichCPR
BCP23867
CS-B0947
STR06996
BDBM50497139
s5146
STK263690
AKOS000265788
AKOS000311487
AC-2646
AM62623
CCG-266014
FD18008
MCULE-3441401586
HY-66054
PD088278
DB-028555
AM20120265
M0564
NS00001409
EN300-44939
3-Methylpyrazole, analytical reference material
J-512822
Q-101885
Q27292441
F9995-1460
Z450469310
Pyrazole, 3(or 5)-methyl- (6CI,7CI); Pyrazole, 3-methyl- (8CI); 3-Methyl-1H-pyrazole; 3-Methylpyrazole; 5-Methylpyrazole
Microorganism:

Yes

IUPAC name5-methyl-1H-pyrazole
SMILESCC1=CC=NN1
InchiInChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
FormulaC4H6N2
PubChem ID15073
Molweight82.1
LogP0.6
Atoms6
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds nitrogen compounds pyrazoles heterocyclic compounds
Supernatural-IDSN0432930

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/an/ano
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-MSno


3,4,5-trimethyl-1H-pyrazole

Mass-Spectra

Compound Details

Synonymous names
3,4,5-Trimethyl-1H-pyrazole
5519-42-6
3,4,5-Trimethylpyrazole
1H-Pyrazole, 3,4,5-trimethyl-
U620SU1FNR
CHEMBL4514142
MFCD00040246
UNII-U620SU1FNR
ENDOSULFANALCOHOL
SCHEMBL12415
F3379-0319
DTXSID70203687
3,4,5-Trimethyl-1H-pyrazole #
BDBM50591486
STK396608
AKOS000276353
MCULE-7986153155
NCGC00341494-01
LS-01689
SY173857
3,4,5-Trimethyl-1H-pyrazole, AldrichCPR
DB-081744
EN300-53144
E85593
AB01333398-02
Q27290730
Z50145985
Microorganism:

No

IUPAC name3,4,5-trimethyl-1H-pyrazole
SMILESCC1=C(NN=C1C)C
InchiInChI=1S/C6H10N2/c1-4-5(2)7-8-6(4)3/h1-3H3,(H,7,8)
FormulaC6H10N2
PubChem ID138528
Molweight110.16
LogP1.4
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds nitrogen compounds pyrazoles heterocyclic compounds

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno


1,3,5-trimethylpyrazol-4-amine

Compound Details

Synonymous names
1,3,5-Trimethyl-1H-pyrazol-4-amine
28466-21-9
4-Amino-1,3,5-trimethylpyrazole
1,3,5-trimethylpyrazol-4-amine
4-Amino-1,3,5-trimethyl-1H-pyrazole
1H-Pyrazol-4-amine, 1,3,5-trimethyl-
Pyrazole, 4-amino-1,3,5-trimethyl-
trimethyl-1H-pyrazol-4-amine
MFCD00052883
1,3,5-trimethyl-1H-pyrazol-4-ylamine
BRN 0110739
trimethylpyrazol-4-amine
1,3,5-trimethyl-1H-pyrazole-4-amine
SCHEMBL1559796
DTXSID70182680
TQP0942
CHEBI:195137
4-amino-1 ,3,5-trimethylpyrazole
BBL012617
STK347833
AKOS000104444
CS-W011170
MCULE-3122375399
PS-6028
4-amino-2,3,5-trimethyl-2H-pyrazole
SY122576
EN300-11797
A876713
AN-989/25109004
J-503846
Z57980325
F2124-0253
Microorganism:

Yes

IUPAC name1,3,5-trimethylpyrazol-4-amine
SMILESCC1=C(C(=NN1C)C)N
InchiInChI=1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3
FormulaC6H11N3
PubChem ID161603
Molweight125.17
LogP0.4
Atoms9
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds amines pyrazoles nitrogen compounds
CHEBI-ID195137

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

Compound Details

Synonymous names
1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
1123-48-4
4-acetyl-3,5-dimethylpyrazole
1-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
NSC45012
1-(3,5-Dimethyl-1H-pyrazol-4-yl)-ethanone
SCHEMBL1640767
DTXSID50286352
MFCD00234353
NSC-45012
STK070224
AKOS002665027
MCULE-4549522309
NCGC00325046-01
AM802939
AS-39439
DB-013759
CS-0313087
AB01322236-02
Microorganism:

Yes

IUPAC name1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCC1=C(C(=NN1)C)C(=O)C
InchiInChI=1S/C7H10N2O/c1-4-7(6(3)10)5(2)9-8-4/h1-3H3,(H,8,9)
FormulaC7H10N2O
PubChem ID239664
Molweight138.17
LogP0.7
Atoms10
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic ketones nitrogen compounds heterocyclic compounds pyrazoles aromatic compounds ketones

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


1H-pyrazol-4-ylmethanol

Compound Details

Synonymous names
(1H-PYRAZOL-4-YL)METHANOL
25222-43-9
1H-Pyrazole-4-methanol
1H-pyrazol-4-ylmethanol
4-hydroxymethylpyrazole
4-(HYDROXYMETHYL)PYRAZOLE
MFCD06797673
5Z3Y85WYBN
4-Hydroxymethyl-1H-pyrazole
CHEMBL3276272
UNII-5Z3Y85WYBN
pyrazole-4-methanol
(1H-Pyrazol-4-yl)methano
(1H-pyrazol-4-yl)-methanol
AMY5501
DTXSID60179882
CHEBI:179583
JRMKJOOJKCAEJK-UHFFFAOYSA-N
4-HYROXYMETHYL-1H-PYRAZOLE
BDBM50497138
STL415033
AKOS005169571
CS-W009163
GS-4530
MCULE-3322868006
PB34185
(1H-pyrazol-4-yl)methanol, AldrichCPR
AC-31827
HY-33914
PD157939
SY042536
DB-067353
EN300-54500
A817718
1H-pyrazol-4-ylmethanol;(1H-Pyrazol-4-yl)methanol
J-500196
J-524077
Q27263083
(1H-Pyrazol-4-yl)Methanol;4-Hydroxymethyl-1h-pyrazole
Z812520032
Microorganism:

Yes

IUPAC name1H-pyrazol-4-ylmethanol
SMILESC1=C(C=NN1)CO
InchiInChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)
FormulaC4H6N2O
PubChem ID3015210
Molweight98.1
LogP0.2
Atoms7
Bonds1
H-bond Acceptor2
H-bond Donor2
Chemical Classificationaromatic alcohols alcohols nitrogen compounds pyrazoles heterocyclic compounds
CHEBI-ID179583

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno


4-bromo-1H-pyrazole

Compound Details

Synonymous names
4-Bromo-1H-pyrazole
4-Bromopyrazole
2075-45-8
1H-Pyrazole, 4-bromo-
PYRAZOLE, 4-BROMO-
4-Brompyrazole
4-bromo-pyrazole
MFCD00075602
NSC-522023
4-Bromopyrazole; NSC 522023
NSC 522023
BRN 0106510
4-bromo pyrazole
BYZ
JCB5VB9RTA
4-Bromo-1-H-pyrazole
4-Bromopyrazole, 99%
WLN: T5MNJ DE
SCHEMBL10169
5-23-04-00172 (Beilstein Handbook Reference)
CHEMBL4440111
DTXSID50174826
ALBB-000287
AMY12221
NSC522023
STK301300
AKOS000304500
AB02892
AC-2709
AS-5543
CS-W009265
BP-21496
HY-78243
SY002635
DB-262940
A4505
AM20090168
B3745
EN300-50991
AC-907/25014004
J-013590
Q27458577
F0001-0740
Z275169750
Microorganism:

No

IUPAC name4-bromo-1H-pyrazole
SMILESC1=C(C=NN1)Br
InchiInChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
FormulaC3H3BrN2
PubChem ID16375
Molweight146.97
LogP0.3
Atoms6
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationpyrazoles nitrogen compounds heterocyclic compounds halogenated compounds bromides

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Flavusinoculated potato samplesGC-MSno


[2,3-diacetyloxy-3-(1-phenylpyrazolo[4,3-b]quinoxalin-3-yl)propyl] Acetate

Compound Details

Synonymous names
NSC713358
HDNQAKKTCNJTOK-UHFFFAOYSA-N
NSC-713358
1,2,3-Propanetriol, 1-(1-phenyl-1H-pyrazolo[3,4-b]quinoxalin-3-yl)-, triacetate (ester), [S-(R*,S*)]-
2-(Acetyloxy)-1-[(acetyloxy)methyl]-2-(1-phenyl-1H-pyrazolo[3,4-b]quinoxalin-3-yl)ethyl acetate #
Microorganism:

No

IUPAC name[2,3-diacetyloxy-3-(1-phenylpyrazolo[4,3-b]quinoxalin-3-yl)propyl] acetate
SMILESCC(=O)OCC(C(C1=NN(C2=NC3=CC=CC=C3N=C12)C4=CC=CC=C4)OC(=O)C)OC(=O)C
InchiInChI=1S/C24H22N4O6/c1-14(29)32-13-20(33-15(2)30)23(34-16(3)31)21-22-24(26-19-12-8-7-11-18(19)25-22)28(27-21)17-9-5-4-6-10-17/h4-12,20,23H,13H2,1-3H3
FormulaC24H22N4O6
PubChem ID400838
Molweight462.5
LogP2.5
Atoms34
Bonds10
H-bond Acceptor9
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids esters nitrogen compounds pyrazoles quinoxalines

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus NigerKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Nigerinoculated potato samplesGC-MSno


3,3-dimethyl-4-(methylamino)butan-2-one

Compound Details

Synonymous names
3,3-dimethyl-4-(methylamino)butan-2-one
3,3-Dimethyl-4-methylamino-butan-2-one
123528-99-4
2-Butanone, 3,3-dimethyl-4-(methylamino)- (9CI)
SCHEMBL12798153
QPKSAEVZZQMSER-UHFFFAOYSA-N
AKOS006353915
DB-281219
3,3-Dimethyl-4-(methylamino)-2-butanone #
2-BUTANONE, 3,3-DIMETHYL-4-(METHYLAMINO)-
Microorganism:

Yes

IUPAC name3,3-dimethyl-4-(methylamino)butan-2-one
SMILESCC(=O)C(C)(C)CNC
InchiInChI=1S/C7H15NO/c1-6(9)7(2,3)5-8-4/h8H,5H2,1-4H3
FormulaC7H15NO
PubChem ID541550
Molweight129.2
LogP0.4
Atoms9
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationamines dioxanes esters heterocyclic compounds nitrogen compounds pyrazoles
Supernatural-IDSN0311650

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fusarium GraminearumBallot et al. 2023
MicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fusarium Graminearumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
Microbacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


1-(9-borabicyclo[3.3.1]nonan-9-yl)-3,5-ditert-butylpyrazole

Compound Details

Synonymous names
SZXOLJDCCBPVMW-UHFFFAOYSA-N
1-(9-Borabicyclo[3.3.1]non-9-yl)-3,5-ditert-butyl-1H-pyrazole #
1H-Pyrazole, 1-(9-borabicyclo[3.3.1]non-9-yl)-3,5-bis(1,1-dimethylethyl)-
Microorganism:

Yes

IUPAC name1-(9-borabicyclo[3.3.1]nonan-9-yl)-3,5-ditert-butylpyrazole
SMILESB1(C2CCCC1CCC2)N3C(=CC(=N3)C(C)(C)C)C(C)(C)C
InchiInChI=1S/C19H33BN2/c1-18(2,3)16-13-17(19(4,5)6)22(21-16)20-14-9-7-10-15(20)12-8-11-14/h13-15H,7-12H2,1-6H3
FormulaC19H33BN2
PubChem ID618108
Molweight300.3
LogP0
Atoms22
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds boron compounds heterocyclic compounds nitrogen compounds pyrazoles

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


Ethyl 5-amino-1-(4,7-dimethyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

Compound Details

Synonymous names
SBVHLGGGRMBIPT-UHFFFAOYSA-N
STL162718
AKOS005762390
ethyl 5-amino-1-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
ethyl 5-amino-1-(4,7-dimethyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
Microorganism:

No

IUPAC nameethyl 5-amino-1-(4,7-dimethyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)C1=C(N(N=C1)C2=NC3=C(C=CC(=C3S2)C)C)N
InchiInChI=1S/C15H16N4O2S/c1-4-21-14(20)10-7-17-19(13(10)16)15-18-11-8(2)5-6-9(3)12(11)22-15/h5-7H,4,16H2,1-3H3
FormulaC15H16N4O2S
PubChem ID51054232
Molweight316.4
LogP3.8
Atoms22
Bonds4
H-bond Acceptor6
H-bond Donor1
Chemical Classificationamines aromatic compounds benzenoids esters heterocyclic compounds nitrogen compounds pyrazoles sulfur compounds thiazoles

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Flavusinoculated potato samplesGC-MSno


N-methyl-N-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]phenyl]acetamide

Compound Details

Synonymous names
VYIALUFCLZTALA-CZIZESTLSA-N
acetamide, N-[4-[[1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene]amino]phenyl]-N-methyl-
Microorganism:

No

IUPAC nameN-methyl-N-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]phenyl]acetamide
SMILESCC1=NN(C(=O)C1=NC2=CC=C(C=C2)N(C)C(=O)C)C3=CC=CC=C3
InchiInChI=1S/C19H18N4O2/c1-13-18(19(25)23(21-13)17-7-5-4-6-8-17)20-15-9-11-16(12-10-15)22(3)14(2)24/h4-12H,1-3H3
FormulaC19H18N4O2
PubChem ID91743027
Molweight334.4
LogP2.3
Atoms25
Bonds3
H-bond Acceptor4
H-bond Donor0
Chemical Classificationamides aromatic compounds benzenoids heterocyclic compounds imines pyrazoles

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus NigerKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Nigerinoculated potato samplesGC-MSno


Ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate

Compound Details

Synonymous names
SCHEMBL2801691
3-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)amino-4-carbethoxy-pyrazole
Ethyl 3-([(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino)-1H-pyrazole-4-carboxylate #
Ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate
Microorganism:

No

IUPAC nameethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1=C(NN=C1)NC=C2C(=O)OC(OC2=O)(C)C
InchiInChI=1S/C13H15N3O6/c1-4-20-10(17)7-6-15-16-9(7)14-5-8-11(18)21-13(2,3)22-12(8)19/h5-6H,4H2,1-3H3,(H2,14,15,16)
FormulaC13H15N3O6
PubChem ID540759
Molweight309.27
LogP1.8
Atoms22
Bonds5
H-bond Acceptor8
H-bond Donor2
Chemical Classificationamines aromatic compounds dioxanes esters heterocyclic compounds nitrogen compounds pyrazoles

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Flavusinoculated potato samplesGC-MSno