1-ethyl-3-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 308019
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: c1(c(nn(c1)CC)C)C#N
• Canonical SMILES: N#Cc1cn(nc1C)CC
• InChI: InChI=1S/C7H9N3/c1-3-10-5-7(4-8)6(2)9-10/h5H,3H2,1-2H3
• InChIKey: JMCHQKIBVJRNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 1-ethyl-3-methylpyrazole-4-carbonitrile
• Synonyms: 1-ethyl-3-methyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 1006471-43-7
• MDL Number: MFCD04969707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74524415
• LogD (pH = 7.4): 0.7453785
• Log P: 0.74538016
• Molar Refractivity: 50.0231 cm^3
• Polarizability: 14.337715 Å^3
• Polar Surface Area: 41.61 Å^2