4-chloro-1-ethyl-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 33698
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: n1n(c(c(c1C)Cl)C)CC
• Canonical SMILES: CCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C7H11ClN2/c1-4-10-6(3)7(8)5(2)9-10/h4H2,1-3H3
• InChIKey: YMYAQCUZISCOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethyl-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-1-ethyl-3,5-dimethylpyrazole
• Synonyms: 4-Chloro-1-ethyl-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD12026909
• PubChem SID: 160997005
• PubChem CID: 25219333

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6923385
• LogD (pH = 7.4): 1.692883
• Log P: 1.69289
• Molar Refractivity: 54.256 cm^3
• Polarizability: 16.175697 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false