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

• ChemBase ID: 244892
• Molecular Formular: C19H15ClN2O2
• Molecular Mass: 338.7876
• Monoisotopic Mass: 338.08220541
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccc(cc1)Cl)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C19H15ClN2O2/c20-17-9-6-15(7-10-17)19-16(8-11-18(23)24)13-22(21-19)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,23,24)/b11-8+
• InChIKey: XKOYOZWWGPMEKE-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-benzyl-3-(4-chlorophenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[1-benzyl-3-(4-chlorophenyl)-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD06382878
• PubChem SID: 164300802
• PubChem CID: 2474351

CALCULATED PROPERTIES

• Acid pKa: 4.1625934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5694966
• LogD (pH = 7.4): 1.8657242
• Log P: 4.92554
• Molar Refractivity: 106.1449 cm^3
• Polarizability: 37.17018 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.976

Product Information

• Purity: 95%