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

• ChemBase ID: 796438
• Molecular Formular: C9H6BrClN2
• Molecular Mass: 257.51434
• Monoisotopic Mass: 255.94028788
• SMILES: [nH]1ncc(c1c1cc(ccc1)Cl)Br
• Canonical SMILES: Clc1cccc(c1)c1[nH]ncc1Br
• InChI: InChI=1S/C9H6BrClN2/c10-8-5-12-13-9(8)6-2-1-3-7(11)4-6/h1-5H,(H,12,13)
• InChIKey: VTGWOARMLBWLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 149739-38-8

CALCULATED PROPERTIES

• Acid pKa: 10.222444
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2174113
• LogD (pH = 7.4): 3.216816
• Log P: 3.2174535
• Molar Refractivity: 57.1867 cm^3
• Polarizability: 22.709066 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%