4-bromo-1-ethyl-3-methyl-1H-pyrazole-5-carbonyl chloride

• ChemBase ID: 86540
• Molecular Formular: C7H8BrClN2O
• Molecular Mass: 251.50822
• Monoisotopic Mass: 249.95085257
• SMILES: n1(c(c(c(n1)C)Br)C(=O)Cl)CC
• Canonical SMILES: CCn1nc(c(c1C(=O)Cl)Br)C
• InChI: InChI=1S/C7H8BrClN2O/c1-3-11-6(7(9)12)5(8)4(2)10-11/h3H2,1-2H3
• InChIKey: PRIQRBJWODQUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175277-00-6
• MDL Number: MFCD00173777
• PubChem SID: 162073656
• PubChem CID: 2799300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7689354
• LogD (pH = 7.4): 1.7689501
• Log P: 1.7689503
• Molar Refractivity: 62.9165 cm^3
• Polarizability: 19.350979 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant