2-[3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 264323
• Molecular Formular: C17H13BrN2O2
• Molecular Mass: 357.20132
• Monoisotopic Mass: 356.01603967
• SMILES: n1n(cc(c1c1ccc(cc1)Br)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1cn(nc1c1ccc(cc1)Br)c1ccccc1
• InChI: InChI=1S/C17H13BrN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)
• InChIKey: HJPBMMFGHALHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196314
• PubChem SID: 164320233
• PubChem CID: 14770004

CALCULATED PROPERTIES

• Acid pKa: 3.7320118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7279086
• LogD (pH = 7.4): 1.2051296
• Log P: 4.498641
• Molar Refractivity: 88.1143 cm^3
• Polarizability: 35.2121 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 4.148

Product Information

• Purity: 95%