1-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 259941
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: c1(cn(nc1)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)n1ncc(c1)C(=O)O
• InChI: InChI=1S/C10H7BrN2O2/c11-8-1-3-9(4-2-8)13-6-7(5-12-13)10(14)15/h1-6H,(H,14,15)
• InChIKey: GOJGAUFDFLULIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09941736
• PubChem SID: 164315851
• PubChem CID: 11601417

CALCULATED PROPERTIES

• Acid pKa: 3.415892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4105124
• LogD (pH = 7.4): -0.9141201
• Log P: 2.4854
• Molar Refractivity: 59.2987 cm^3
• Polarizability: 22.59897 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%