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CS-W001157 4
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3-Oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid

  • CAS No. 478968-51-3

  • Cat. No. CS-0372649
  • Molecule weight128.09
  • Purity≥98%
  • MDL No.MFCD19230034

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

3-Oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid|CS-0372649

Structure of 478968-51-3

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General Information

  • CAS No. 478968-51-3
  • Cat. No. CS-0372649
  • Purity ≥98%
  • MDL No. MFCD19230034
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₄H₄N₂O₃
  • Molecular Weight 128.09
  • Synonym(s) None
  • SMILES O=C(C1=CNNC1=O)O

Description

This pyrazole derivative features a conjugated keto-carboxylic acid motif, enabling direct integration into bioactive scaffolds. The planar heterocyclic core supports robust hydrogen bonding and dipolar interactions, while the electron-deficient ring facilitates nucleophilic substitution at the 4-position. Ideal for medicinal chemistry campaigns requiring polar, rigid intermediates with defined spatial orientation and enhanced solubility profiles under standard conditions.

Application

3-Oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid serves as a versatile building block in medicinal chemistry, enabling the synthesis of pyrazole-based heterocycles via standard functional group transformations. Its carboxylic acid and enone functionalities support diverse coupling reactions, cyclizations, and derivatization pathways under mild conditions. The compound exhibits good bench stability and facilitates straightforward purification, making it well-suited for iterative synthesis campaigns targeting bioactive scaffolds.

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-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   85.95
  • LogP   -0.5988
  • H_Acceptors   2
  • H_Donors   3
  • Rotatable_Bonds   1

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