(2E)-3-{1-[(2-chlorophenyl)methyl]-3-phenyl-1H-pyrazol-4-yl}prop-2-enoic acid

• ChemBase ID: 244290
• Molecular Formular: C19H15ClN2O2
• Molecular Mass: 338.7876
• Monoisotopic Mass: 338.08220541
• SMILES: c1(c(nn(c1)Cc1c(Cl)cccc1)c1ccccc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H15ClN2O2/c20-17-9-5-4-8-15(17)12-22-13-16(10-11-18(23)24)19(21-22)14-6-2-1-3-7-14/h1-11,13H,12H2,(H,23,24)/b11-10+
• InChIKey: PVMKJLHSQVMCQM-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{1-[(2-chlorophenyl)methyl]-3-phenyl-1H-pyrazol-4-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl}prop-2-enoic acid
• Synonyms: (2E)-3-[1-(2-chlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD06380327
• PubChem SID: 164300200
• PubChem CID: 2466753

CALCULATED PROPERTIES

• Acid pKa: 4.174986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5813067
• LogD (pH = 7.4): 1.8739814
• Log P: 4.92554
• Molar Refractivity: 106.1449 cm^3
• Polarizability: 37.171192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 4.933

Product Information

• Purity: 95%