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

• ChemBase ID: 33832
• Molecular Formular: C6H6ClN3
• Molecular Mass: 155.58494
• Monoisotopic Mass: 155.02502489
• SMILES: n1n(cc(c1)Cl)CCC#N
• Canonical SMILES: Clc1cn(nc1)CCC#N
• InChI: InChI=1S/C6H6ClN3/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1,3H2
• InChIKey: DLPSTMNNCCEIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)propanenitrile
• Synonyms: 3-(4-Chloro-1H-pyrazol-1-yl)propanenitrile

Database IDs

• MDL Number: MFCD04969177
• PubChem SID: 160997139
• PubChem CID: 7017486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7780809
• LogD (pH = 7.4): 0.7780953
• Log P: 0.7780955
• Molar Refractivity: 49.5295 cm^3
• Polarizability: 14.463352 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false