1-ethyl-3-methyl-1H-pyrazole

• ChemBase ID: 33689
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: n1n(ccc1C)CC
• Canonical SMILES: CCn1ccc(n1)C
• InChI: InChI=1S/C6H10N2/c1-3-8-5-4-6(2)7-8/h4-5H,3H2,1-2H3
• InChIKey: FSWUGFSHWYDKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00607974
• PubChem SID: 160996996
• PubChem CID: 12002774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.88819087
• LogD (pH = 7.4): 0.88927025
• Log P: 0.889284
• Molar Refractivity: 44.3015 cm^3
• Polarizability: 12.49676 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