3-(2-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 234485
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-12-7-5-6-10-14(12)16-15(17(20)21)11-19(18-16)13-8-3-2-4-9-13/h2-11H,1H3,(H,20,21)
• InChIKey: TXZZVNJBDDMPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(2-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06357387
• PubChem SID: 164290395
• PubChem CID: 3473257

CALCULATED PROPERTIES

• Acid pKa: 3.3609526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.134053
• LogD (pH = 7.4): 0.8496502
• Log P: 4.2631445
• Molar Refractivity: 81.4813 cm^3
• Polarizability: 32.490124 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.759

Product Information

• Purity: 95%