trimethyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 308527
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: c1(c(n(nc1C)C)C)C#N
• Canonical SMILES: N#Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C7H9N3/c1-5-7(4-8)6(2)10(3)9-5/h1-3H3
• InChIKey: LLHFZIYFAUWQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: trimethylpyrazole-4-carbonitrile
• Synonyms: 1,3,5-trimethyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 108161-13-3
• MDL Number: MFCD00173421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.58764344
• LogD (pH = 7.4): 0.5881274
• Log P: 0.5881336
• Molar Refractivity: 50.4242 cm^3
• Polarizability: 14.260982 Å^3
• Polar Surface Area: 41.61 Å^2