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

• ChemBase ID: 311279
• Molecular Formular: C18H13BrN2O2
• Molecular Mass: 369.21202
• Monoisotopic Mass: 368.01603967
• SMILES: n1n(cc(c1c1cc(Br)ccc1)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1cccc(c1)Br)c1ccccc1
• InChI: InChI=1S/C18H13BrN2O2/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: FBNQKHVGOCSWNA-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 372107-21-6
• MDL Number: MFCD02633809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.237095
• LogD (pH = 7.4): 1.7233942
• Log P: 5.023733
• Molar Refractivity: 93.8086 cm^3
• Polarizability: 36.879112 Å^3
• Polar Surface Area: 55.12 Å^2