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

• ChemBase ID: 38073
• Molecular Formular: C5H4BrClN2O
• Molecular Mass: 223.45506
• Monoisotopic Mass: 221.91955244
• SMILES: c1(n(ncc1Br)C)C(=O)Cl
• Canonical SMILES: Cn1ncc(c1C(=O)Cl)Br
• InChI: InChI=1S/C5H4BrClN2O/c1-9-4(5(7)10)3(6)2-8-9/h2H,1H3
• InChIKey: UYQOVBRZZLXZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421425
• PubChem SID: 161001380
• PubChem CID: 19619554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2807707
• LogD (pH = 7.4): 1.2807722
• Log P: 1.2807722
• Molar Refractivity: 53.5764 cm^3
• Polarizability: 15.858044 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false