1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 37430
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: n1(c(c(c(n1)C)C(=O)Cl)C)CC
• Canonical SMILES: CCn1nc(c(c1C)C(=O)Cl)C
• InChI: InChI=1S/C8H11ClN2O/c1-4-11-6(3)7(8(9)12)5(2)10-11/h4H2,1-3H3
• InChIKey: XMXNVIFTVJKCBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-ethyl-3,5-dimethylpyrazole-4-carbonyl chloride
• Synonyms: 1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421619
• PubChem SID: 161000737
• PubChem CID: 13637623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2793524
• LogD (pH = 7.4): 1.2797527
• Log P: 1.2797579
• Molar Refractivity: 60.5659 cm^3
• Polarizability: 18.073795 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