4-hydroxy-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 234415
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1c(c(cn1c1ccccc1)O)C(=O)O
• Canonical SMILES: OC(=O)c1nn(cc1O)c1ccccc1
• InChI: InChI=1S/C10H8N2O3/c13-8-6-12(11-9(8)10(14)15)7-4-2-1-3-5-7/h1-6,13H,(H,14,15)
• InChIKey: HYHGNSBTVTYOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 4-hydroxy-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD00600002
• PubChem SID: 164290325
• PubChem CID: 350310

CALCULATED PROPERTIES

• Acid pKa: 2.8424227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15494484
• LogD (pH = 7.4): -1.0424371
• Log P: 2.4489322
• Molar Refractivity: 53.2848 cm^3
• Polarizability: 20.373837 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%