5-chloro-3-ethyl-1-methyl-1H-pyrazole

• ChemBase ID: 284717
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: c1(n(nc(c1)CC)C)Cl
• Canonical SMILES: CCc1nn(c(c1)Cl)C
• InChI: InChI=1S/C6H9ClN2/c1-3-5-4-6(7)9(2)8-5/h4H,3H2,1-2H3
• InChIKey: XZZMBFVRHGIIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-ethyl-1-methyl-1H-pyrazole
• IUPAC Traditional name: 5-chloro-3-ethyl-1-methylpyrazole
• Synonyms: 5-chloro-3-ethyl-1-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD09749503
• PubChem SID: 180670248
• PubChem CID: 12035666

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5517654
• LogD (pH = 7.4): 1.5520635
• Log P: 1.5520673
• Molar Refractivity: 48.9857 cm^3
• Polarizability: 14.422371 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.861

Product Information

• Purity: 95%