2-oxo-2-(1-phenyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 274587
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(cn(nc1)c1ccccc1)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-10(11(15)16)8-6-12-13(7-8)9-4-2-1-3-5-9/h1-7H,(H,15,16)
• InChIKey: PIXYCNJJZPLCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(1-phenyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: oxo(1-phenylpyrazol-4-yl)acetic acid
• Synonyms: 2-oxo-2-(1-phenyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD11179625
• PubChem SID: 164330497
• PubChem CID: 43140392

CALCULATED PROPERTIES

• Acid pKa: 2.7413075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.121213
• LogD (pH = 7.4): -1.9225487
• Log P: 1.576306
• Molar Refractivity: 56.6174 cm^3
• Polarizability: 21.673578 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.749

Product Information

• Purity: 95%