Ethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

Name: Ethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
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CAS No. 129768-30-5
Cat. No. CS-0089749
Molecule weight208.14
Purity≥97%
MDL No.MFCD04111238

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Ethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate|CS-0089749

Structure of 129768-30-5

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General Information

CAS No. 129768-30-5
Cat. No. CS-0089749
Purity ≥97%
MDL No. MFCD04111238
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₇F₃N₂O₂
Molecular Weight 208.14
Synonym(s) ethyl 3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
SMILES O=C(C1=NNC(C(F)(F)F)=C1)OCC

Description

Ethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate features a trifluoromethyl group that imparts strong electron-withdrawing character, enhancing reactivity in cross-coupling and cyclization reactions. The pyrazole core provides a rigid, polar scaffold ideal for medicinal chemistry applications. This bench-stable ester integrates readily into synthetic sequences requiring nitrogen heterocycles with tunable solubility and metabolic stability.

Application

Ethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate serves as a versatile building block in medicinal and process chemistry, enabling efficient construction of pyrazole-based heterocycles. The trifluoromethyl group enhances metabolic stability and lipophilicity, while the ester functionality facilitates downstream transformations including hydrolysis, reduction, and coupling reactions. Its bench-stable nature and compatibility with standard synthetic protocols make it ideal for iterative library synthesis and API intermediate development.

Synthesis

Route1
- 5459-35-8
- 145574-05-6
- ~90%
- In-stock
  
  129768-30-5
References
- Jin, Fuqiang; Xu, Yuanyao; Ma, Yiling Tetrahedron Letters, 1992 , vol. 33, # 41 p. 6161 - 6164
Route2
- 623-47-2
- ~%
- In-stock
  
  129768-30-5
References
- Angewandte Chemie - International Edition, , vol. 52, # 24 p. 6255 - 6258

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P280-P304+P340

Quality Control

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Computational Chemistry Data

TPSA 54.98
LogP 1.6052
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Key Words

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Ethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

CAS No. 129768-30-5

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