4-bromo-1-methyl-3-phenyl-1H-pyrazole

• ChemBase ID: 310054
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: c1(c(cn(n1)C)Br)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)Br
• InChI: InChI=1S/C10H9BrN2/c1-13-7-9(11)10(12-13)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: RHOKURUCEBPOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-3-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-methyl-3-phenylpyrazole
• Synonyms: 4-bromo-1-methyl-3-phenyl-1H-pyrazole

Database IDs

• CAS Number: 105994-55-6
• MDL Number: MFCD05664675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2028992
• LogD (pH = 7.4): 3.2029338
• Log P: 3.2029343
• Molar Refractivity: 67.3484 cm^3
• Polarizability: 22.535393 Å^3
• Polar Surface Area: 17.82 Å^2