3-(4-bromophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114078
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: c1(n(nc(c1)c1ccc(cc1)Br)C)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C11H9BrN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
• InChIKey: KHQBPENCMPTSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(4-bromophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid; 3-(4-bromophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD08446037
• PubChem SID: 162099280
• PubChem CID: 13370514

CALCULATED PROPERTIES

• Acid pKa: 3.277247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57087517
• LogD (pH = 7.4): -0.6514106
• Log P: 2.7805183
• Molar Refractivity: 74.4821 cm^3
• Polarizability: 24.968414 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.277

Product Information

• Purity: 95+%