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CS-W001157 4
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3-(Trifluoromethyl)-1H-pyrazole-4-carbonitrile

  • CAS No. 318951-60-9

  • Cat. No. CS-0054470
  • Molecule weight161.08
  • Purity≥98%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

3-(Trifluoromethyl)-1H-pyrazole-4-carbonitrile|CS-0054470

Structure of 318951-60-9

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General Information

  • CAS No. 318951-60-9
  • Cat. No. CS-0054470
  • Purity ≥98%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₅H₂F₃N₃
  • Molecular Weight 161.08
  • Synonym(s) 5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
  • SMILES FC(F)(F)C1=NNC=C1C#N

Description

3-(Trifluoromethyl)-1H-pyrazole-4-carbonitrile features a trifluoromethyl group and a nitrile moiety positioned ortho to each other on the pyrazole ring, creating a highly electron-deficient heterocyclic scaffold. This combination enhances its utility in medicinal chemistry and materials science, where strong dipole moments and metabolic stability are advantageous. The molecule exhibits bench-stable handling characteristics and integrates readily into complex synthetic sequences.

Application

3-(Trifluoromethyl)-1H-pyrazole-4-carbonitrile serves as a versatile building block in medicinal chemistry, enabling the construction of heterocyclic scaffolds via standard coupling reactions. Its trifluoromethyl and nitrile groups provide enhanced metabolic stability and favorable electronic properties, while maintaining bench stability and compatibility with common functional group manipulations. The molecule functions effectively in palladium-catalyzed cross-couplings and nucleophilic substitutions, facilitating rapid access to diverse analogs for drug discovery campaigns.

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   52.47
  • LogP   1.30018
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   0

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