4-chloro-1-ethyl-5-methyl-1H-pyrazole

• ChemBase ID: 33685
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: n1n(c(c(c1)Cl)C)CC
• Canonical SMILES: Cc1c(Cl)cnn1CC
• InChI: InChI=1S/C6H9ClN2/c1-3-9-5(2)6(7)4-8-9/h4H,3H2,1-2H3
• InChIKey: XFMRMLYGHCJLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethyl-5-methyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-1-ethyl-5-methylpyrazole
• Synonyms: 4-Chloro-1-ethyl-5-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD12026907
• PubChem SID: 160996992
• PubChem CID: 25219330

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5614711
• LogD (pH = 7.4): 1.5615193
• Log P: 1.5615199
• Molar Refractivity: 49.6645 cm^3
• Polarizability: 14.418667 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