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

• ChemBase ID: 308220
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: c1(c(n(nc1)CC)C)C#N
• Canonical SMILES: Cc1c(cnn1CC)C#N
• InChI: InChI=1S/C7H9N3/c1-3-10-6(2)7(4-8)5-9-10/h5H,3H2,1-2H3
• InChIKey: UUXMDCWZGXWAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1005558-05-3
• MDL Number: MFCD04050861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81353146
• LogD (pH = 7.4): 0.81357086
• Log P: 0.81357133
• Molar Refractivity: 50.5813 cm^3
• Polarizability: 14.339386 Å^3
• Polar Surface Area: 41.61 Å^2