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Showing metabocard for 3,5-Dimethylpyrazole (HMDB0246065)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:06:17 UTC
Update Date2021-09-26 22:54:55 UTC
HMDB IDHMDB0246065
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-Dimethylpyrazole
Description3,5-Dimethylpyrazole belongs to the class of organic compounds known as pyrazoles. Pyrazoles are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms. Based on a literature review very few articles have been published on 3,5-Dimethylpyrazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dimethylpyrazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dimethylpyrazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246065 (3,5-Dimethylpyrazole)


  Mrv1652304272019142D          

  7  7  0  0  0  0            999 V2000
    0.4718    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246065 (3,5-Dimethylpyrazole)

HMDB0246065
     RDKit          3D
3,5-Dimethylpyrazole
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.6345    0.3908   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -0.0530   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    0.5509    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.1864   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.1011    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -1.2149   -0.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.1361   -0.8210 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -0.1288    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    0.1251   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    1.4841    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    1.4479    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -0.4589    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -0.1542   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    1.1962    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -1.9636   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  2  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
M  END
Download

3D SDF for HMDB0246065 (3,5-Dimethylpyrazole)


  Mrv1652304272019142D          

  7  7  0  0  0  0            999 V2000
    0.4718    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246065

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)

> <INCHI_KEY>
SDXAWLJRERMRKF-UHFFFAOYSA-N

> <FORMULA>
C5H8N2

> <MOLECULAR_WEIGHT>
96.133

> <EXACT_MASS>
96.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.845159711597299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethyl-1H-pyrazole

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.6083613000000001

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.397333149259474

> <JCHEM_PKA_STRONGEST_BASIC>
4.015045247035306

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
29.4866

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-pyrazole, 3,5-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246065 (3,5-Dimethylpyrazole)

HMDB0246065
     RDKit          3D
3,5-Dimethylpyrazole
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.6345    0.3908   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -0.0530   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    0.5509    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.1864   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.1011    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -1.2149   -0.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.1361   -0.8210 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -0.1288    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    0.1251   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    1.4841    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    1.4479    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -0.4589    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -0.1542   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    1.1962    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -1.9636   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  2  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
M  END
Download

PDB for HMDB0246065 (3,5-Dimethylpyrazole)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.881   2.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.881  -2.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.060   0.770   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -1.060  -0.770   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    5                                                       
CONECT    4    1    3    6                                                  
CONECT    5    2    3    7                                                  
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0246065 (3,5-Dimethylpyrazole)

COMPND    HMDB0246065
HETATM    1  C1  UNL     1       2.635   0.391  -0.027  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.212  -0.053  -0.163  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.077   0.551   0.354  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.047  -0.186  -0.006  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.476   0.101   0.336  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.566  -1.215  -0.730  1.00  0.00           N  
HETATM    7  N2  UNL     1       0.756  -1.136  -0.821  1.00  0.00           N  
HETATM    8  H1  UNL     1       3.095  -0.129   0.830  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.231   0.125  -0.920  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.707   1.484   0.117  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.066   1.448   0.941  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.813  -0.459   1.220  1.00  0.00           H  
HETATM   13  H6  UNL     1      -3.136  -0.154  -0.525  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.594   1.196   0.550  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.146  -1.964  -1.156  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    7    7
CONECT    3    4    4   11
CONECT    4    5    6
CONECT    5   12   13   14
CONECT    6    7   15
END
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SMILES for HMDB0246065 (3,5-Dimethylpyrazole)

CC1=CC(C)=NN1
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INCHI for HMDB0246065 (3,5-Dimethylpyrazole)

InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
35-Dimethyl-pyrazoleHMDB
3,5-Dimethylpyrazole, sodium saltHMDB
Chemical FormulaC5H8N2
Average Molecular Weight96.133
Monoisotopic Molecular Weight96.068748266
IUPAC Name3,5-dimethyl-1H-pyrazole
Traditional Name1H-pyrazole, 3,5-dimethyl-
CAS Registry NumberNot Available
SMILES
CC1=CC(C)=NN1
InChI Identifier
InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)
InChI KeySDXAWLJRERMRKF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazoles. Pyrazoles are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPyrazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Pyrazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.65ALOGPS
logP0.61ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)15.4ChemAxon
pKa (Strongest Basic)4.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.49 m³·mol⁻¹ChemAxon
Polarizability10.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+123.53330932474
DeepCCS[M-H]-120.73530932474
DeepCCS[M-2H]-157.23330932474
DeepCCS[M+Na]+131.86330932474
AllCCS[M+H]+118.132859911
AllCCS[M+H-H2O]+113.032859911
AllCCS[M+NH4]+122.832859911
AllCCS[M+Na]+124.232859911
AllCCS[M-H]-119.732859911
AllCCS[M+Na-2H]-122.832859911
AllCCS[M+HCOO]-126.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-DimethylpyrazoleCC1=CC(C)=NN11950.3Standard polar33892256
3,5-DimethylpyrazoleCC1=CC(C)=NN1974.3Standard non polar33892256
3,5-DimethylpyrazoleCC1=CC(C)=NN1992.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5-Dimethylpyrazole,1TMS,isomer #1CC1=NN([Si](C)(C)C)C(C)=C11133.7Semi standard non polar33892256
3,5-Dimethylpyrazole,1TMS,isomer #1CC1=NN([Si](C)(C)C)C(C)=C11086.1Standard non polar33892256
3,5-Dimethylpyrazole,1TMS,isomer #1CC1=NN([Si](C)(C)C)C(C)=C11397.4Standard polar33892256
3,5-Dimethylpyrazole,1TBDMS,isomer #1CC1=NN([Si](C)(C)C(C)(C)C)C(C)=C11341.0Semi standard non polar33892256
3,5-Dimethylpyrazole,1TBDMS,isomer #1CC1=NN([Si](C)(C)C(C)(C)C)C(C)=C11289.8Standard non polar33892256
3,5-Dimethylpyrazole,1TBDMS,isomer #1CC1=NN([Si](C)(C)C(C)(C)C)C(C)=C11492.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylpyrazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-b448279a5ec0fb6abd5e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylpyrazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 10V, Positive-QTOFsplash10-0002-9000000000-d3cabf05e844ebb20ac42019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 20V, Positive-QTOFsplash10-000t-9000000000-bff068f4e3f0d34c12072019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 40V, Positive-QTOFsplash10-0f89-9000000000-7dfc4455c36380160aaa2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 10V, Negative-QTOFsplash10-0002-9000000000-b2d90e3102cc1f24ad7e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 20V, Negative-QTOFsplash10-0002-9000000000-459f76034e93c4e0333a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 40V, Negative-QTOFsplash10-0gdi-9000000000-f409c20e415bbdb2c08d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 10V, Positive-QTOFsplash10-000t-9000000000-372cbda15b136bc834752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 20V, Positive-QTOFsplash10-00ku-9000000000-6bd2bca533eaed952d482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 40V, Positive-QTOFsplash10-0gbl-9000000000-d9d2919fcbf236a1e1092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 10V, Negative-QTOFsplash10-0002-9000000000-096ae552ca3da03831402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 20V, Negative-QTOFsplash10-00kb-9000000000-9831f29262188e9231012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylpyrazole 40V, Negative-QTOFsplash10-0udi-9000000000-79b1170178529d334d7a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5975
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3,5-Dimethylpyrazole
METLIN IDNot Available
PubChem Compound6210
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]