3-(4-bromophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 264328
• Molecular Formular: C16H11BrN2O2
• Molecular Mass: 343.17474
• Monoisotopic Mass: 342.0003896
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H11BrN2O2/c17-12-8-6-11(7-9-12)15-14(16(20)21)10-19(18-15)13-4-2-1-3-5-13/h1-10H,(H,20,21)
• InChIKey: VQAJKAHGYFKISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-bromophenyl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(4-bromophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD01828977
• PubChem SID: 164320238
• PubChem CID: 2873589

CALCULATED PROPERTIES

• Acid pKa: 3.361057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3896034
• LogD (pH = 7.4): 1.1050351
• Log P: 4.5184755
• Molar Refractivity: 84.0629 cm^3
• Polarizability: 33.363293 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 4.362

Product Information

• Purity: 95%