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

• ChemBase ID: 70731
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: [nH]1nc(cc1C)C#N
• Canonical SMILES: Cc1cc(n[nH]1)C#N
• InChI: InChI=1S/C5H5N3/c1-4-2-5(3-6)8-7-4/h2H,1H3,(H,7,8)
• InChIKey: XTBXUVDOFGVBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38693-82-2
• MDL Number: MFCD11934282
• PubChem SID: 162036444
• PubChem CID: 39234960

CALCULATED PROPERTIES

• Acid pKa: 13.770107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7189324
• LogD (pH = 7.4): 0.7189374
• Log P: 0.71893764
• Molar Refractivity: 30.2447 cm^3
• Polarizability: 10.750765 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%