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

• ChemBase ID: 228829
• Molecular Formular: C18H13ClN2O2
• Molecular Mass: 324.76102
• Monoisotopic Mass: 324.06655535
• SMILES: n1n(cc(c1c1ccc(cc1)Cl)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C18H13ClN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-12H,(H,22,23)/b11-8+
• InChIKey: HMIZBFXFFBXNEB-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55432-14-9
• MDL Number: MFCD01829431
• PubChem SID: 164284739
• PubChem CID: 746768

CALCULATED PROPERTIES

• Acid pKa: 4.2869477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.62155
• LogD (pH = 7.4): 1.8860564
• Log P: 4.859025
• Molar Refractivity: 90.9906 cm^3
• Polarizability: 36.0943 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%