4-bromo-1-(4-methylphenyl)-1H-pyrazole

• ChemBase ID: 75530
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1cc(cn1c1ccc(cc1)C)Br
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)Br
• InChI: InChI=1S/C10H9BrN2/c1-8-2-4-10(5-3-8)13-7-9(11)6-12-13/h2-7H,1H3
• InChIKey: MGVVMTZNISBYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(4-methylphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(4-methylphenyl)pyrazole
• Synonyms: 4-Bromo-1-(4-methylphenyl)-1H-pyrazole 98%

Database IDs

• MDL Number: MFCD09475854
• PubChem SID: 162040448
• PubChem CID: 26369876

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3412285
• LogD (pH = 7.4): 3.3412383
• Log P: 3.3412383
• Molar Refractivity: 57.0837 cm^3
• Polarizability: 21.887018 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant