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

• ChemBase ID: 75438
• Molecular Formular: C9H6BrClN2
• Molecular Mass: 257.51434
• Monoisotopic Mass: 255.94028788
• SMILES: n1cc(cn1c1cccc(c1)Cl)Br
• Canonical SMILES: Brc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C9H6BrClN2/c10-7-5-12-13(6-7)9-3-1-2-8(11)4-9/h1-6H
• InChIKey: NBPPIFVBFATSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(3-chlorophenyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(3-chlorophenyl)pyrazole
• Synonyms: 4-Bromo-1-(3-chlorophenyl)-1H-pyrazole 97%

Database IDs

• MDL Number: MFCD09475849
• PubChem SID: 162040356
• PubChem CID: 26369799

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4318519
• LogD (pH = 7.4): 3.4318614
• Log P: 3.4318616
• Molar Refractivity: 56.8473 cm^3
• Polarizability: 22.084066 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant