4-bromo-1-ethyl-1H-pyrazole-5-carbonyl chloride

• ChemBase ID: 56820
• Molecular Formular: C6H6BrClN2O
• Molecular Mass: 237.48164
• Monoisotopic Mass: 235.9352025
• SMILES: c1(n(ncc1Br)CC)C(=O)Cl
• Canonical SMILES: CCn1ncc(c1C(=O)Cl)Br
• InChI: InChI=1S/C6H6BrClN2O/c1-2-10-5(6(8)11)4(7)3-9-10/h3H,2H2,1H3
• InChIKey: MHFGEIMWFNJLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-ethyl-1H-pyrazole-5-carbonyl chloride
• IUPAC Traditional name: 4-bromo-2-ethylpyrazole-3-carbonyl chloride
• Synonyms: 4-Bromo-1-ethyl-1H-pyrazole-5-carbonyl chloride

Database IDs

• MDL Number: MFCD03421436
• PubChem SID: 162061583
• PubChem CID: 19619557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6375787
• LogD (pH = 7.4): 1.6375802
• Log P: 1.6375802
• Molar Refractivity: 58.325 cm^3
• Polarizability: 17.634426 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false