1-(3-methylphenyl)-5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 250655
• Molecular Formular: C23H18N2O2
• Molecular Mass: 354.40122
• Monoisotopic Mass: 354.13682783
• SMILES: n1(nc(cc1c1ccc(cc1)c1ccccc1)C(=O)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(cc1c1ccc(cc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H18N2O2/c1-16-6-5-9-20(14-16)25-22(15-21(24-25)23(26)27)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h2-15H,1H3,(H,26,27)
• InChIKey: GCKSOGWBQNSOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxylic acid
• Synonyms: 5-(1,1'-biphenyl-4-yl)-1-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD02942160
• PubChem SID: 164306565
• PubChem CID: 1275710

CALCULATED PROPERTIES

• Acid pKa: 3.156707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5121274
• LogD (pH = 7.4): 2.3775516
• Log P: 5.830371
• Molar Refractivity: 106.495 cm^3
• Polarizability: 43.545372 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 6.827

Product Information

• Purity: 95%