tert-Butyl 4-formyl-1H-pyrazole-1-carboxylate

Name: tert-Butyl 4-formyl-1H-pyrazole-1-carboxylate
Brand: ChemScene
Availability: InStock
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CAS No. 821767-61-7
Cat. No. CS-0042886
Purity≥97%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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tert-Butyl 4-formyl-1H-pyrazole-1-carboxylate|CS-0042886

Structure of 821767-61-7

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General Information

CAS No. 821767-61-7
Cat. No. CS-0042886
Purity ≥97%
MDL No. None
Storage 4°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₁₂N₂O₃
Molecular Weight 196.20
Synonym(s) tert-butyl 4-formylpyrazole-1-carboxylate
SMILES CC(C)(C)OC(=O)N1C=C(C=O)C=N1

Description

tert-Butyl 4-formyl-1H-pyrazole-1-carboxylate features a reactive aldehyde group positioned at the pyrazole C4 position, enabling direct functionalization in multistep synthesis. The tert-butyl ester moiety provides enhanced stability and ease of handling under standard conditions, while the electron-deficient pyrazole ring supports selective transformations. This reagent integrates efficiently into diverse heterocyclic scaffolds for medicinal chemistry applications.

Application

tert-Butyl 4-formyl-1H-pyrazole-1-carboxylate serves as a versatile building block in medicinal chemistry, enabling efficient access to pyrazole-based scaffolds. The formyl group facilitates direct functionalization via nucleophilic additions, oxime formation, or reductive amination, while the tert-butyl ester provides bench stability and convenient deprotection under mild acidic conditions. Its compatibility with diverse reaction conditions makes it suitable for constructing bioactive heterocycles and fragment libraries.

Synthesis

Route1
- In-stock
  
  24424-99-5
- In-stock
  
  35344-95-7
- ~77%
- In-stock
  
  821767-61-7
References
- IMCLONE SYSTEMS INCORPORATED Patent: WO2005/813 A1, 2005 ; Location in patent: Page 36 ; WO 2005/000813 A1

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

Quality Control

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Computational Chemistry Data

TPSA 61.19
LogP 1.4788
H_Acceptors 5
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Aldehyde

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Key Words

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tert-Butyl 4-formyl-1H-pyrazole-1-carboxylate

CAS No. 821767-61-7

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