5-hydroxy-1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 124280
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1c(cc(n1c1ccc(cc1)OC)O)C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1O)C(=O)O
• InChI: InChI=1S/C11H10N2O4/c1-17-8-4-2-7(3-5-8)13-10(14)6-9(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)
• InChIKey: MFYWQWBGPVYEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-hydroxy-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
• Synonyms: 5-hydroxy-1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 162218633
• PubChem CID: 45490071

CALCULATED PROPERTIES

• Acid pKa: 3.1322062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.63498205
• LogD (pH = 7.4): -2.434251
• Log P: 1.730552
• Molar Refractivity: 59.0013 cm^3
• Polarizability: 22.913872 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true