1-methyl-1H-pyrazole-3-carbonitrile

• ChemBase ID: 58592
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: n1c(ccn1C)C#N
• Canonical SMILES: Cn1ccc(n1)C#N
• InChI: InChI=1S/C5H5N3/c1-8-3-2-5(4-6)7-8/h2-3H,1H3
• InChIKey: UOQLZFAAFSUXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 1-methylpyrazole-3-carbonitrile
• Synonyms: 1-Methyl-1H-pyrazole-3-carbonitrile; 3-Cyano-1-methyl-1H-pyrazole; 1-Methyl-1H-pyrazole-3-carbonitrile 97%

Database IDs

• CAS Number: 79080-39-0
• MDL Number: MFCD00466343
• PubChem SID: 162063355
• PubChem CID: 12747510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6430511
• LogD (pH = 7.4): 0.6430524
• Log P: 0.6430524
• Molar Refractivity: 40.311 cm^3
• Polarizability: 10.748952 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41.5-45°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 97%