4-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 246186
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: n1(nc(c(c1C)Br)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1nc(c(c1C)Br)C
• InChI: InChI=1S/C12H11BrN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)
• InChIKey: XBWZVHNQPHRSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid
• Synonyms: 4-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD06660798
• PubChem SID: 164302096
• PubChem CID: 4961912

CALCULATED PROPERTIES

• Acid pKa: 4.6025987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8653265
• LogD (pH = 7.4): 0.08971767
• Log P: 2.8163314
• Molar Refractivity: 69.0399 cm^3
• Polarizability: 26.08756 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 3.722

Product Information

• Purity: 95%