2-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbamoyl]benzoic acid

• ChemBase ID: 81737
• Molecular Formular: C12H10BrN3O3
• Molecular Mass: 324.1301
• Monoisotopic Mass: 322.9905532
• SMILES: N(c1c(cnn1C)Br)C(=O)c1ccccc1C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)Nc1c(Br)cnn1C
• InChI: InChI=1S/C12H10BrN3O3/c1-16-10(9(13)6-14-16)15-11(17)7-4-2-3-5-8(7)12(18)19/h2-6H,1H3,(H,15,17)(H,18,19)
• InChIKey: CBALICAKIFITIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(4-bromo-2-methylpyrazol-3-yl)carbamoyl]benzoic acid
• Synonyms: 2-{[(4-bromo-1-methyl-1H-pyrazol-5-yl)amino]carbonyl}benzoic acid

Database IDs

• MDL Number: MFCD01935230
• PubChem SID: 162068856
• PubChem CID: 2777699

CALCULATED PROPERTIES

• Acid pKa: 2.9128458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5383176
• LogD (pH = 7.4): -1.476271
• Log P: 1.9097457
• Molar Refractivity: 84.6272 cm^3
• Polarizability: 26.855412 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true