1-(hydroxymethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 122178
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(cn(nc1)CO)C(=O)O
• Canonical SMILES: OCn1ncc(c1)C(=O)O
• InChI: InChI=1S/C5H6N2O3/c8-3-7-2-4(1-6-7)5(9)10/h1-2,8H,3H2,(H,9,10)
• InChIKey: WHIDELRBKKDGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(hydroxymethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(hydroxymethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162216531
• PubChem CID: 16394832

CALCULATED PROPERTIES

• Acid pKa: 3.4205694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.59244
• LogD (pH = 7.4): -3.9198122
• Log P: -0.5213123
• Molar Refractivity: 43.3194 cm^3
• Polarizability: 12.110325 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true