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

• ChemBase ID: 241514
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C17H14N2O2/c20-17(21)15-12-19(11-13-7-3-1-4-8-13)18-16(15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,20,21)
• InChIKey: NUMFTJJYFCUIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364990
• PubChem SID: 164297424
• PubChem CID: 2566102

CALCULATED PROPERTIES

• Acid pKa: 3.373247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6942639
• LogD (pH = 7.4): 0.4045125
• Log P: 3.8162377
• Molar Refractivity: 91.5944 cm^3
• Polarizability: 31.790659 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.388

Product Information

• Purity: 95%