(2E)-2-cyano-3-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 264300
• Molecular Formular: C20H15N3O2
• Molecular Mass: 329.352
• Monoisotopic Mass: 329.11642674
• SMILES: n1n(cc(c1c1ccc(cc1)C)/C=C(/C(=O)O)\C#N)c1ccccc1
• Canonical SMILES: N#C/C(=C\c1cn(nc1c1ccc(cc1)C)c1ccccc1)/C(=O)O
• InChI: InChI=1S/C20H15N3O2/c1-14-7-9-15(10-8-14)19-17(11-16(12-21)20(24)25)13-23(22-19)18-5-3-2-4-6-18/h2-11,13H,1H3,(H,24,25)/b16-11+
• InChIKey: TZAFGBQJVOLJIF-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
• Synonyms: (2E)-2-cyano-3-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD09861131
• PubChem SID: 164320210
• PubChem CID: 8272070

CALCULATED PROPERTIES

• Acid pKa: 2.8041158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9234625
• LogD (pH = 7.4): 1.0848087
• Log P: 4.421814
• Molar Refractivity: 96.2806 cm^3
• Polarizability: 37.69404 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 - 297°C
• Hydrophobicity(logP): 4.213

Product Information

• Purity: 95%