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

• ChemBase ID: 114994
• Molecular Formular: C10H6BrClN2O2
• Molecular Mass: 301.52384
• Monoisotopic Mass: 299.93011712
• SMILES: c1(c(c(n[nH]1)c1ccc(cc1)Cl)Br)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(c1Br)C(=O)O
• InChI: InChI=1S/C10H6BrClN2O2/c11-7-8(13-14-9(7)10(15)16)5-1-3-6(12)4-2-5/h1-4H,(H,13,14)(H,15,16)
• InChIKey: NCKRBKPCSIBNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09752587
• PubChem SID: 162100231
• PubChem CID: 45496329

CALCULATED PROPERTIES

• Acid pKa: 3.3862002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1583878
• LogD (pH = 7.4): -0.14464872
• Log P: 3.260887
• Molar Refractivity: 64.0709 cm^3
• Polarizability: 25.203106 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.447

Product Information

• Purity: 95+%