1-(2-bromoethyl)-3-methyl-1H-pyrazole

• ChemBase ID: 306526
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1n(ccc1C)CCBr
• Canonical SMILES: Cc1ccn(n1)CCBr
• InChI: InChI=1S/C6H9BrN2/c1-6-2-4-9(8-6)5-3-7/h2,4H,3,5H2,1H3
• InChIKey: NBNQHQMRXJRIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3-methyl-1H-pyrazole
• IUPAC Traditional name: 1-(2-bromoethyl)-3-methylpyrazole
• Synonyms: 1-(2-bromoethyl)-3-methyl-1H-pyrazole

Database IDs

• CAS Number: 724704-85-2
• MDL Number: MFCD02855992

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3813945
• LogD (pH = 7.4): 1.3824477
• Log P: 1.3824612
• Molar Refractivity: 51.8797 cm^3
• Polarizability: 15.290298 Å^3
• Polar Surface Area: 17.82 Å^2