4-bromo-5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 22563
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: n1(nc(c(c1C)Br)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1nn(c(c1Br)C)c1ccccc1
• InChI: InChI=1S/C11H9BrN2O2/c1-7-9(12)10(11(15)16)13-14(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
• InChIKey: UMWBEWBSHKYCJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-methyl-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 4-Bromo-5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid; 4-Bromo-5-methyl-1-phenylpyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09787497
• PubChem SID: 160985870
• PubChem CID: 12565203

CALCULATED PROPERTIES

• Acid pKa: 3.0646112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6670682
• LogD (pH = 7.4): -0.39564756
• Log P: 3.0708115
• Molar Refractivity: 64.0764 cm^3
• Polarizability: 24.358128 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false