3-bromo-1-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 236795
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: c1(n(nc(c1)Br)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1C(=O)O)Br
• InChI: InChI=1S/C11H9BrN2O2/c1-7-2-4-8(5-3-7)14-9(11(15)16)6-10(12)13-14/h2-6H,1H3,(H,15,16)
• InChIKey: ZMYPULGTVDTREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-(4-methylphenyl)pyrazole-3-carboxylic acid
• Synonyms: 3-bromo-1-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16807148
• PubChem SID: 164292705
• PubChem CID: 62586071

CALCULATED PROPERTIES

• Acid pKa: 3.4222836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0580465
• LogD (pH = 7.4): -0.27284312
• Log P: 3.1243443
• Molar Refractivity: 65.0596 cm^3
• Polarizability: 24.400572 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.577

Product Information

• Purity: 95%