5-ethyl-1-methyl-1H-pyrazole

• ChemBase ID: 72141
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: n1(c(ccn1)CC)C
• Canonical SMILES: CCc1ccnn1C
• InChI: InChI=1S/C6H10N2/c1-3-6-4-5-7-8(6)2/h4-5H,3H2,1-2H3
• InChIKey: TYWFOQSRTCOHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104075
• PubChem CID: 12581088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1228191
• LogD (pH = 7.4): 1.1231849
• Log P: 1.1231896
• Molar Refractivity: 44.6351 cm^3
• Polarizability: 12.49774 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT