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

• ChemBase ID: 31995
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1n(c(c(c1)Br)C)CC
• Canonical SMILES: Cc1c(Br)cnn1CC
• InChI: InChI=1S/C6H9BrN2/c1-3-9-5(2)6(7)4-8-9/h4H,3H2,1-2H3
• InChIKey: WTWRJJVWOLSSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171667-09-6
• MDL Number: MFCD11500994
• PubChem SID: 160995302
• PubChem CID: 25219331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7261509
• LogD (pH = 7.4): 1.7262268
• Log P: 1.7262278
• Molar Refractivity: 52.4825 cm^3
• Polarizability: 15.389349 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false