3-(4-methyl-1H-pyrazol-1-yl)propanenitrile

• ChemBase ID: 59133
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: n1cc(cn1CCC#N)C
• Canonical SMILES: Cc1cn(nc1)CCC#N
• InChI: InChI=1S/C7H9N3/c1-7-5-9-10(6-7)4-2-3-8/h5-6H,2,4H2,1H3
• InChIKey: NNNKVMLNDZRJME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(4-methylpyrazol-1-yl)propanenitrile
• Synonyms: 3-(4-Methyl-1H-pyrazol-1-yl)propanenitrile

Database IDs

• MDL Number: MFCD04050007
• PubChem SID: 162063896
• PubChem CID: 4773714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6873506
• LogD (pH = 7.4): 0.6874706
• Log P: 0.68747216
• Molar Refractivity: 49.7659 cm^3
• Polarizability: 14.26977 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.119

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%