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

• ChemBase ID: 228832
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: n1n(cc(c1c1ccc(cc1)C)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C19H16N2O2/c1-14-7-9-15(10-8-14)19-16(11-12-18(22)23)13-21(20-19)17-5-3-2-4-6-17/h2-13H,1H3,(H,22,23)/b12-11+
• InChIKey: VKOYKKRRVGLIMR-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108446-74-8
• MDL Number: MFCD06654887
• PubChem SID: 164284742
• PubChem CID: 882269

CALCULATED PROPERTIES

• Acid pKa: 4.3725686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6107912
• LogD (pH = 7.4): 1.8589022
• Log P: 4.7684016
• Molar Refractivity: 91.227 cm^3
• Polarizability: 36.043743 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 4.89

Product Information

• Purity: 95%