4-bromo-1-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 258135
• Molecular Formular: C10H6BrFN2O2
• Molecular Mass: 285.0692432
• Monoisotopic Mass: 283.95966766
• SMILES: n1(nc(c(c1)Br)C(=O)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1cc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C10H6BrFN2O2/c11-6-5-14(13-9(6)10(15)16)8-4-2-1-3-7(8)12/h1-5H,(H,15,16)
• InChIKey: XYTDWUIMAMYVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505624
• PubChem SID: 164314045
• PubChem CID: 39870384

CALCULATED PROPERTIES

• Acid pKa: 3.0609474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6071237
• LogD (pH = 7.4): -0.4529577
• Log P: 3.013952
• Molar Refractivity: 59.1431 cm^3
• Polarizability: 22.462772 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.728

Product Information

• Purity: 95%