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

• ChemBase ID: 120829
• Molecular Formular: C10H6Cl2N2O2
• Molecular Mass: 257.07284
• Monoisotopic Mass: 255.9806328
• SMILES: c1(c(c(n[nH]1)c1ccc(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(c1Cl)C(=O)O
• InChI: InChI=1S/C10H6Cl2N2O2/c11-6-3-1-5(2-4-6)8-7(12)9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)
• InChIKey: HRUBUPUHHQDACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215182
• PubChem CID: 56762534

CALCULATED PROPERTIES

• Acid pKa: 3.3938828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0015005
• LogD (pH = 7.4): -0.3082416
• Log P: 3.0961788
• Molar Refractivity: 61.2529 cm^3
• Polarizability: 24.270084 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true