1-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 259622
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: c1(cn(nc1)C)C#N
• Canonical SMILES: N#Cc1cnn(c1)C
• InChI: InChI=1S/C5H5N3/c1-8-4-5(2-6)3-7-8/h3-4H,1H3
• InChIKey: NIBQNKBEGIMBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66121-71-9
• MDL Number: MFCD04969704
• PubChem SID: 164315532
• PubChem CID: 12747521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25718963
• LogD (pH = 7.4): 0.2572019
• Log P: 0.25720206
• Molar Refractivity: 40.683 cm^3
• Polarizability: 10.745005 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.193

Product Information

• Purity: 95%