1-ethyl-1H-pyrazole-5-carbonitrile

• ChemBase ID: 309272
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: c1(n(ncc1)CC)C#N
• Canonical SMILES: N#Cc1ccnn1CC
• InChI: InChI=1S/C6H7N3/c1-2-9-6(5-7)3-4-8-9/h3-4H,2H2,1H3
• InChIKey: DSIYMVSTTVQBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrazole-5-carbonitrile
• IUPAC Traditional name: 2-ethylpyrazole-3-carbonitrile
• Synonyms: 1-ethyl-1H-pyrazole-5-carbonitrile

Database IDs

• CAS Number: 1170377-31-7
• MDL Number: MFCD10001538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5339908
• LogD (pH = 7.4): 0.5340109
• Log P: 0.5340111
• Molar Refractivity: 45.3091 cm^3
• Polarizability: 12.581477 Å^3
• Polar Surface Area: 41.61 Å^2