3-bromo-1-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 270022
• Molecular Formular: C10H6BrFN2O2
• Molecular Mass: 285.0692432
• Monoisotopic Mass: 283.95966766
• SMILES: c1(n(nc(c1)Br)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1nc(cc1C(=O)O)Br
• InChI: InChI=1S/C10H6BrFN2O2/c11-9-5-8(10(15)16)14(13-9)7-3-1-6(12)2-4-7/h1-5H,(H,15,16)
• InChIKey: MLNXUKVJHGFLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-(4-fluorophenyl)pyrazole-3-carboxylic acid
• Synonyms: 3-bromo-1-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16683349
• PubChem SID: 164325932
• PubChem CID: 50990511

CALCULATED PROPERTIES

• Acid pKa: 3.4222817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6873253
• LogD (pH = 7.4): -0.64356303
• Log P: 2.753625
• Molar Refractivity: 60.2348 cm^3
• Polarizability: 22.498121 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.223

Product Information

• Purity: 95%