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

• ChemBase ID: 56822
• Molecular Formular: C5H4BrClN2O
• Molecular Mass: 223.45506
• Monoisotopic Mass: 221.91955244
• SMILES: c1(c(cn(n1)C)Br)C(=O)Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)Cl)Br
• InChI: InChI=1S/C5H4BrClN2O/c1-9-2-3(6)4(8-9)5(7)10/h2H,1H3
• InChIKey: LTARGXLMISJCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 912569-70-1
• MDL Number: MFCD03419360
• PubChem SID: 162061585
• PubChem CID: 605106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7466213
• LogD (pH = 7.4): 1.7466214
• Log P: 1.7466214
• Molar Refractivity: 53.3269 cm^3
• Polarizability: 15.861612 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