1-(4-bromo-2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 123657
• Molecular Formular: C11H8BrFN2O2
• Molecular Mass: 299.0958232
• Monoisotopic Mass: 297.97531773
• SMILES: n1(c(c(cn1)C(=O)O)C)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H8BrFN2O2/c1-6-8(11(16)17)5-14-15(6)10-3-2-7(12)4-9(10)13/h2-5H,1H3,(H,16,17)
• InChIKey: VWXRGCGCOCJEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218010
• PubChem CID: 45493243

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.2515628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5857588
• LogD (pH = 7.4): -0.61091244
• Log P: 2.8276632
• Molar Refractivity: 64.6648 cm^3
• Polarizability: 24.175663 Å^3
• Polar Surface Area: 55.12 Å^2