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

• ChemBase ID: 238327
• Molecular Formular: C9H6BrClN2
• Molecular Mass: 257.51434
• Monoisotopic Mass: 255.94028788
• SMILES: c1(c(c[nH]n1)Br)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1Br
• InChI: InChI=1S/C9H6BrClN2/c10-8-5-12-13-9(8)6-1-3-7(11)4-2-6/h1-5H,(H,12,13)
• InChIKey: DUYIFLCOHJZQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11226935
• PubChem SID: 164294237
• PubChem CID: 22031839

CALCULATED PROPERTIES

• Acid pKa: 13.792108
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6832547
• LogD (pH = 7.4): 3.683302
• Log P: 3.6833029
• Molar Refractivity: 56.9372 cm^3
• Polarizability: 22.715961 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 3.855

Product Information

• Purity: 95%