4-bromo-3-(2-chlorophenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 124854
• Molecular Formular: C10H6BrClN2O2
• Molecular Mass: 301.52384
• Monoisotopic Mass: 299.93011712
• SMILES: c1(c(c(n[nH]1)c1c(Cl)cccc1)Br)C(=O)O
• Canonical SMILES: Clc1ccccc1c1n[nH]c(c1Br)C(=O)O
• InChI: InChI=1S/C10H6BrClN2O2/c11-7-8(13-14-9(7)10(15)16)5-3-1-2-4-6(5)12/h1-4H,(H,13,14)(H,15,16)
• InChIKey: CPCHEKRUYGLQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219207
• PubChem CID: 50877116

CALCULATED PROPERTIES

• Acid pKa: 3.3848445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1578941
• LogD (pH = 7.4): -0.14408724
• Log P: 3.260887
• Molar Refractivity: 64.0709 cm^3
• Polarizability: 25.21619 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true