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

• ChemBase ID: 37424
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1(c(c(cn1)C(=O)Cl)C)CC
• Canonical SMILES: Cc1c(cnn1CC)C(=O)Cl
• InChI: InChI=1S/C7H9ClN2O/c1-3-10-5(2)6(4-9-10)7(8)11/h4H,3H2,1-2H3
• InChIKey: JXZDLGFZEAKOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-ethyl-5-methylpyrazole-4-carbonyl chloride
• Synonyms: 1-Ethyl-5-methyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421498
• PubChem SID: 161000731
• PubChem CID: 14329421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1483481
• LogD (pH = 7.4): 1.1483872
• Log P: 1.1483877
• Molar Refractivity: 55.9744 cm^3
• Polarizability: 16.32435 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