1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 17237
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1(cn(nc1C)C)C(=O)Cl
• Canonical SMILES: Cn1nc(c(c1)C(=O)Cl)C
• InChI: InChI=1S/C6H7ClN2O/c1-4-5(6(7)10)3-9(2)8-4/h3H,1-2H3
• InChIKey: LQXIVMYOLYCNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1,3-dimethylpyrazole-4-carbonyl chloride
• Synonyms: 1,3-Dimethyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 113100-61-1
• MDL Number: MFCD03421497
• PubChem SID: 160980544
• PubChem CID: 3159698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.72326225
• LogD (pH = 7.4): 0.723387
• Log P: 0.7233886
• Molar Refractivity: 50.6676 cm^3
• Polarizability: 14.502152 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