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Showing metabocard for pyrazole (HMDB0256947)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:35:00 UTC
Update Date2021-09-26 23:12:58 UTC
HMDB IDHMDB0256947
Secondary Accession NumbersNone
Metabolite Identification
Common Namepyrazole
DescriptionPyrazole, also known as 1,2-diazole or 1H-pyrazol, 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. Pyrazole exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Pyrazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically pyrazole 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 HMDB0256947 (pyrazole)


  Mrv0541 02231216262D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
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3D MOL for HMDB0256947 (pyrazole)

HMDB0256947
     RDKit          3D
pyrazole
  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6704    0.7070   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.5870   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -1.3478   -0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -0.6254   -0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    0.6630   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    1.5986    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -0.9426   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -0.9676   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    1.5017    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  1  0
M  END
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3D SDF for HMDB0256947 (pyrazole)


  Mrv0541 02231216262D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256947

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

> <INCHI_KEY>
WTKZEGDFNFYCGP-UHFFFAOYSA-N

> <FORMULA>
C3H4N2

> <MOLECULAR_WEIGHT>
68.0773

> <EXACT_MASS>
68.037448138

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.529025847093586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrazole

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.277429808

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.62622177034995

> <JCHEM_PKA_STRONGEST_BASIC>
2.1688885618093927

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
19.7454

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256947 (pyrazole)

HMDB0256947
     RDKit          3D
pyrazole
  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6704    0.7070   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.5870   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -1.3478   -0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -0.6254   -0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    0.6630   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    1.5986    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -0.9426   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -0.9676   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    1.5017    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  1  0
M  END
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PDB for HMDB0256947 (pyrazole)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0256947 (pyrazole)

COMPND    HMDB0256947
HETATM    1  C1  UNL     1       0.670   0.707  -0.016  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.127  -0.587  -0.107  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.025  -1.348  -0.180  1.00  0.00           N  
HETATM    4  N2  UNL     1      -1.080  -0.625  -0.141  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.708   0.663  -0.039  1.00  0.00           C  
HETATM    6  H1  UNL     1       1.292   1.599   0.060  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.166  -0.943  -0.120  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.077  -0.968  -0.181  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.416   1.502   0.015  1.00  0.00           H  
CONECT    1    2    5    5    6
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    8
CONECT    5    9
END
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SMILES for HMDB0256947 (pyrazole)

N1C=CC=N1
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INCHI for HMDB0256947 (pyrazole)

InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-DiazoleChEBI
1H-PyrazolChEBI
HpzChEBI
PyrazoleChEBI
Chemical FormulaC3H4N2
Average Molecular Weight68.0773
Monoisotopic Molecular Weight68.037448138
IUPAC Name1H-pyrazole
Traditional Namepyrazole
CAS Registry NumberNot Available
SMILES
N1C=CC=N1
InChI Identifier
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
InChI KeyWTKZEGDFNFYCGP-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP0.03ALOGPS
logP0.28ChemAxon
logS0.85ALOGPS
pKa (Strongest Acidic)14.63ChemAxon
pKa (Strongest Basic)2.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.75 m³·mol⁻¹ChemAxon
Polarizability6.53 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]+122.39530932474
DeepCCS[M-H]-119.59830932474
DeepCCS[M-2H]-156.07830932474
DeepCCS[M+Na]+130.5730932474
AllCCS[M+H]+114.032859911
AllCCS[M+H-H2O]+108.632859911
AllCCS[M+NH4]+119.132859911
AllCCS[M+Na]+120.632859911
AllCCS[M-H]-115.932859911
AllCCS[M+Na-2H]-120.532859911
AllCCS[M+HCOO]-125.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.08 minutes32390414
Predicted by Siyang on May 30, 20228.3592 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid710.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid344.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid119.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid258.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid83.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid255.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid278.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)309.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid578.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid49.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid722.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid278.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate580.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA281.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water232.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
pyrazoleN1C=CC=N11741.7Standard polar33892256
pyrazoleN1C=CC=N1835.7Standard non polar33892256
pyrazoleN1C=CC=N1798.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
pyrazole,1TMS,isomer #1C[Si](C)(C)N1C=CC=N1919.3Semi standard non polar33892256
pyrazole,1TMS,isomer #1C[Si](C)(C)N1C=CC=N1990.6Standard non polar33892256
pyrazole,1TMS,isomer #1C[Si](C)(C)N1C=CC=N11337.0Standard polar33892256
pyrazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC=N11135.4Semi standard non polar33892256
pyrazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC=N11176.5Standard non polar33892256
pyrazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC=N11423.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - pyrazole EI-B (Non-derivatized)splash10-014i-9000000000-03dde37200161cc060702017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - pyrazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-e1151ce487e26e2ad1412021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - pyrazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - pyrazole LC-ESI-QQ , positive-QTOFsplash10-014i-9000000000-9d08894316d5ce106c112017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - pyrazole LC-ESI-QQ , positive-QTOFsplash10-014i-9000000000-92ae6ff18aac18bb8a502017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - pyrazole LC-ESI-QQ , positive-QTOFsplash10-014i-9000000000-7a2e98c949b0eae8ed542017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - pyrazole LC-ESI-QQ , positive-QTOFsplash10-014i-9000000000-673a0be6cad455f6afac2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - pyrazole LC-ESI-QQ , positive-QTOFsplash10-014l-9000000000-705163176a0f36a359cf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - pyrazole LC-ESI-QFT , positive-QTOFsplash10-014i-9000000000-0b1bce58fb1f7bcc70932017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pyrazole 10V, Positive-QTOFsplash10-014i-9000000000-faf9936577952b1544ed2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pyrazole 20V, Positive-QTOFsplash10-0006-9000000000-235f11989a3719abe4362016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pyrazole 40V, Positive-QTOFsplash10-0udl-9000000000-ee00d0166c30f70f54dd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pyrazole 10V, Negative-QTOFsplash10-014i-9000000000-94c681a3002b4b15cedb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pyrazole 20V, Negative-QTOFsplash10-0006-9000000000-344fdcb8c9982552d3ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pyrazole 40V, Negative-QTOFsplash10-0uy3-9000000000-b6ea38165d0a9cd0ff9e2016-08-03Wishart 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 IDDB02757
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00057519
Chemspider ID1019
KEGG Compound IDC00481
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyrazole
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17241
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 ]