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

• ChemBase ID: 37426
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1(cc(c(n1)C)C(=O)Cl)CC
• Canonical SMILES: CCn1nc(c(c1)C(=O)Cl)C
• InChI: InChI=1S/C7H9ClN2O/c1-3-10-4-6(7(8)11)5(2)9-10/h4H,3H2,1-2H3
• InChIKey: BQVMXEAFHVWVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421487
• PubChem SID: 161000733
• PubChem CID: 14329386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0800787
• LogD (pH = 7.4): 1.0801951
• Log P: 1.0801965
• Molar Refractivity: 55.4162 cm^3
• Polarizability: 16.322836 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