5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 60832
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(c(n(nc1)c1ccccc1)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1O)c1ccccc1
• InChI: InChI=1S/C10H8N2O3/c13-9-8(10(14)15)6-11-12(9)7-4-2-1-3-5-7/h1-6,13H,(H,14,15)
• InChIKey: JFDZGUYZVCHRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-hydroxy-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 5-Hydroxy-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD19103536
• PubChem SID: 162026573
• PubChem CID: 12485380

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.16310091
• LogD (pH = 7.4): -1.2889954
• Log P: 2.1523728
• Molar Refractivity: 52.9101 cm^3
• Polarizability: 20.367443 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1664407
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false