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

• ChemBase ID: 310012
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1c(c(cn1C)Br)CC
• Canonical SMILES: CCc1nn(cc1Br)C
• InChI: InChI=1S/C6H9BrN2/c1-3-6-5(7)4-9(2)8-6/h4H,3H2,1-2H3
• InChIKey: FYLFWBNPLFJESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-ethyl-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-ethyl-1-methylpyrazole
• Synonyms: 4-bromo-3-ethyl-1-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD21666883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0015569
• LogD (pH = 7.4): 2.001762
• Log P: 2.0017645
• Molar Refractivity: 51.8026 cm^3
• Polarizability: 15.387657 Å^3
• Polar Surface Area: 17.82 Å^2