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

• ChemBase ID: 276430
• Molecular Formular: C10H6BrFN2O2
• Molecular Mass: 285.0692432
• Monoisotopic Mass: 283.95966766
• SMILES: n1c(c(cn1c1ccc(cc1)F)Br)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C10H6BrFN2O2/c11-8-5-14(13-9(8)10(15)16)7-3-1-6(12)2-4-7/h1-5H,(H,15,16)
• InChIKey: SFVBKMGQINVBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12181673
• PubChem SID: 164332340
• PubChem CID: 43479110

CALCULATED PROPERTIES

• Acid pKa: 3.0611768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6073276
• LogD (pH = 7.4): -0.45292798
• Log P: 3.013952
• Molar Refractivity: 59.1431 cm^3
• Polarizability: 22.455982 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.573

Product Information

• Purity: 95%