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

• ChemBase ID: 33828
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: n1n(ccc1)CCC#N
• Canonical SMILES: N#CCCn1cccn1
• InChI: InChI=1S/C6H7N3/c7-3-1-5-9-6-2-4-8-9/h2,4,6H,1,5H2
• InChIKey: SJXLTSDYZRWRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(pyrazol-1-yl)propanenitrile
• Synonyms: 3-(1H-Pyrazol-1-yl)propanenitrile

Database IDs

• CAS Number: 88393-88-8
• MDL Number: MFCD02755748
• PubChem SID: 160997135
• PubChem CID: 7023134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.17391738
• LogD (pH = 7.4): 0.17404911
• Log P: 0.17405078
• Molar Refractivity: 44.7247 cm^3
• Polarizability: 12.509397 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.15

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%