1-benzyl-3-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 243304
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1nn(cc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H16N2O2/c1-13-7-9-15(10-8-13)17-16(18(21)22)12-20(19-17)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22)
• InChIKey: LPXNEXTXAIVFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06375940
• PubChem SID: 164299214
• PubChem CID: 2463142

CALCULATED PROPERTIES

• Acid pKa: 3.3740318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2076802
• LogD (pH = 7.4): 0.917934
• Log P: 4.329659
• Molar Refractivity: 96.6356 cm^3
• Polarizability: 33.55542 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 3.887

Product Information

• Purity: 95%