4-bromo-5-ethyl-1-methyl-1H-pyrazole

• ChemBase ID: 310001
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1n(c(c(c1)Br)CC)C
• Canonical SMILES: CCc1c(Br)cnn1C
• InChI: InChI=1S/C6H9BrN2/c1-3-6-5(7)4-8-9(6)2/h4H,3H2,1-2H3
• InChIKey: SYBHEVBKMQGBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-ethyl-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-5-ethyl-1-methylpyrazole
• Synonyms: 4-bromo-5-ethyl-1-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD22548406

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8918691
• LogD (pH = 7.4): 1.8919413
• Log P: 1.8919423
• Molar Refractivity: 52.2579 cm^3
• Polarizability: 15.389052 Å^3
• Polar Surface Area: 17.82 Å^2