1-methyl-1H-pyrazole-5-carbonitrile

• ChemBase ID: 71721
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: n1(c(ccn1)C#N)C
• Canonical SMILES: Cn1nccc1C#N
• InChI: InChI=1S/C5H5N3/c1-8-5(4-6)2-3-7-8/h2-3H,1H3
• InChIKey: WMZMVWZFGUVSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-5-carbonitrile
• IUPAC Traditional name: 2-methylpyrazole-3-carbonitrile
• Synonyms: 1-Methyl-1H-pyrazole-5-carbonitrile

Database IDs

• CAS Number: 66121-72-0
• MDL Number: MFCD09701708
• PubChem SID: 162037142
• PubChem CID: 13464587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.17718151
• LogD (pH = 7.4): 0.17720291
• Log P: 0.17720318
• Molar Refractivity: 40.5605 cm^3
• Polarizability: 10.747178 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT