Metabolite 4-carboxypyrazole
- Name
- 4-carboxypyrazole
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 4XJZ84GV8E
- CAS number
- Not Available
- Weight
- Average: 112.0868
Monoisotopic: 112.027277382 - Chemical Formula
- C4H4N2O2
- InChI Key
- IMBBXSASDSZJSX-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)
- IUPAC Name
- 1H-pyrazole-4-carboxylic acid
- SMILES
- OC(=O)C1=CNN=C1
- Reactions
- Fomepizole 4-carboxypyrazole
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 115.6970971 predictedDarkChem Lite v0.1.0 [M-H]- 115.6566971 predictedDarkChem Lite v0.1.0 [M-H]- 117.96706 predictedDeepCCS 1.0 (2019) [M+H]+ 116.3342971 predictedDarkChem Lite v0.1.0 [M+H]+ 116.3012971 predictedDarkChem Lite v0.1.0 [M+H]+ 120.409966 predictedDeepCCS 1.0 (2019) [M+Na]+ 115.6732971 predictedDarkChem Lite v0.1.0 [M+Na]+ 115.8933971 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.03639 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060760
- ChemSpider
- 2283974
- ChEBI
- 173370
- ChEMBL
- CHEMBL3544508
- ZINC
- ZINC000002167062
- Predicted Properties
Property Value Source Water Solubility 75.1 mg/mL ALOGPS logP -0.25 ALOGPS logP -0.065 Chemaxon logS -0.17 ALOGPS pKa (Strongest Acidic) 3.45 Chemaxon pKa (Strongest Basic) 1.43 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 65.98 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 27 m3·mol-1 Chemaxon Polarizability 9.52 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon