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tert-Butyl 3-oxo-2,3-dihydro-1H-pyrazole-1-carboxylate

  • CAS No. 2088458-39-1

  • Cat. No. CS-0094201
  • Molecule weight184.19
  • Purity≥98%
  • MDL No.None

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

tert-Butyl 3-oxo-2,3-dihydro-1H-pyrazole-1-carboxylate|CS-0094201

Structure of 2088458-39-1

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General Information

  • CAS No. 2088458-39-1
  • Cat. No. CS-0094201
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₁₂N₂O₃
  • Molecular Weight 184.19
  • Synonym(s) tert-butyl3-hydroxy-1H-pyrazole-1-carboxylate
  • SMILES O=C(N1NC(C=C1)=O)OC(C)(C)C

Description

tert-Butyl 3-oxo-2,3-dihydro-1H-pyrazole-1-carboxylate is a bench-stable, moisture-tolerant heterocyclic building block featuring a reactive ketone and ester functionalization. This pyrazoline derivative integrates readily into multistep syntheses, enabling efficient access to nitrogen-rich scaffolds for medicinal chemistry and materials science applications.

Application

tert-Butyl 3-oxo-2,3-dihydro-1H-pyrazole-1-carboxylate serves as a versatile building block for pyrazole-based heterocycles, enabling efficient access to medicinally relevant scaffolds. Its enolizable carbonyl and protected carboxylate functionality support diverse transformations including nucleophilic additions, condensations, and transition-metal-catalyzed couplings. The tert-butyl ester offers enhanced bench stability and facilitates straightforward purification, making it well-suited for iterative synthesis in medicinal chemistry and process development workflows.

Safety Information

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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-P280-P302+P352

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Computational Chemistry Data

  • TPSA   64.09
  • LogP   0.9596
  • H_Acceptors   4
  • H_Donors   1
  • Rotatable_Bonds   0

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