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

• ChemBase ID: 71799
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: n1(c(cc(n1)C)C)CC(C#N)Cl
• Canonical SMILES: Cc1cc(nn1CC(C#N)Cl)C
• InChI: InChI=1S/C8H10ClN3/c1-6-3-7(2)12(11-6)5-8(9)4-10/h3,8H,5H2,1-2H3
• InChIKey: ALOSDIDUWYABEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: 2-chloro-3-(3,5-dimethylpyrazol-1-yl)propanenitrile
• Synonyms: 2-Chloro-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanenitrile

Database IDs

• PubChem SID: 162104016
• PubChem CID: 53371454

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1415144
• LogD (pH = 7.4): 1.144379
• Log P: 1.1444156
• Molar Refractivity: 58.8551 cm^3
• Polarizability: 17.894817 Å^3
• Polar Surface Area: 41.61 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT