3-(3,5-dimethyl-1H-pyrazol-1-yl)propanenitrile

• ChemBase ID: 33830
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: n1n(c(cc1C)C)CCC#N
• Canonical SMILES: Cc1cc(nn1CCC#N)C
• InChI: InChI=1S/C8H11N3/c1-7-6-8(2)11(10-7)5-3-4-9/h6H,3,5H2,1-2H3
• InChIKey: ICIVXBSKIBYPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)propanenitrile
• Synonyms: 3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanenitrile

Database IDs

• CAS Number: 5589-97-9
• MDL Number: MFCD00462195
• PubChem SID: 160997137
• PubChem CID: 2799780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5019859
• LogD (pH = 7.4): 0.50494444
• Log P: 0.5049823
• Molar Refractivity: 54.4659 cm^3
• Polarizability: 16.027306 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.388

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%