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

• ChemBase ID: 118110
• Molecular Formular: C13H13BrN2O2
• Molecular Mass: 309.15852
• Monoisotopic Mass: 308.01603967
• SMILES: n1(nc(c(c1C)Br)C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: RRGZDXPJSNTEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01858029
• PubChem SID: 162099204
• PubChem CID: 920202

CALCULATED PROPERTIES

• Acid pKa: 4.1409755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4897001
• LogD (pH = 7.4): -0.20187011
• Log P: 2.6681798
• Molar Refractivity: 84.1942 cm^3
• Polarizability: 27.204762 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.66
• Hydrophobicity(logP): 3.452

Product Information

• Purity: 95%; 95+%