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

• ChemBase ID: 228842
• Molecular Formular: C18H13ClN2O2
• Molecular Mass: 324.76102
• Monoisotopic Mass: 324.06655535
• SMILES: n1n(cc(c1c1cc(Cl)ccc1)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C18H13ClN2O2/c19-15-6-4-5-13(11-15)18-14(9-10-17(22)23)12-21(20-18)16-7-2-1-3-8-16/h1-12H,(H,22,23)/b10-9+
• InChIKey: NYYLBJDRNSRGFM-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725465
• PubChem SID: 164284752
• PubChem CID: 2377170

CALCULATED PROPERTIES

• Acid pKa: 4.2956605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6297843
• LogD (pH = 7.4): 1.8924141
• Log P: 4.859025
• Molar Refractivity: 90.9906 cm^3
• Polarizability: 36.094 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.147

Product Information

• Purity: 95%