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Record Information
Version3.6
Creation Date2013-07-04 18:57:49 UTC
Update Date2016-02-11 08:12:26 UTC
HMDB IDHMDB60760
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Carboxypyrazole
Description4-Carboxypyrazole is a metabolite of fomepizole. Fomepizole or 4-methylpyrazole is indicated for use as an antidote in confirmed or suspected methanol or ethylene glycol poisoning. It may be used alone or in combination with hemodialysis. Apart from medical uses, the role of 4-methylpyrazole in coordination chemistry has been studied. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC4H4N2O2
Average Molecular Weight112.0868
Monoisotopic Molecular Weight112.027277382
IUPAC Name1H-pyrazole-4-carboxylic acid
Traditional Name1H-pyrazole-4-carboxylic acid
CAS Registry Number37718-11-9
SMILES
OC(=O)C1=CNN=C1
InChI Identifier
InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)
InChI KeyInChIKey=IMBBXSASDSZJSX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPyrazole carboxylic acids and derivatives
Alternative Parents
Substituents
  • Pyrazole-4-carboxylic acid or derivatives
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility75.1 mg/mLALOGPS
logP-0.25ALOGPS
logP-0.065ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)0.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area65.98 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27 m3·mol-1ChemAxon
Polarizability9.52 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00728
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60760
Metagene LinkHMDB60760
METLIN IDNot Available
PubChem Compound3015937
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available