1-tert-Butyl-1H-pyrazole-4-carboxylic acid

Name: 1-tert-Butyl-1H-pyrazole-4-carboxylic acid
Brand: ChemScene
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CAS No. 950858-65-8
Cat. No. CS-W021368
Purity≥97%
MDL No.MFCD09934934

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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+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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1-tert-Butyl-1H-pyrazole-4-carboxylic acid|CS-W021368

Structure of 950858-65-8

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General Information

CAS No. 950858-65-8
Cat. No. CS-W021368
Purity ≥97%
MDL No. MFCD09934934
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₁₂N₂O₂
Molecular Weight 168.19
Synonym(s) 1-tert-butylpyrazole-4-carboxylic acid
SMILES CC(C)(C)N1C=C(C=N1)C(O)=O

Description

1-tert-Butyl-1H-pyrazole-4-carboxylic acid features a sterically hindered tert-butyl group that enhances stability and solubility in organic media. The pyrazole core provides a rigid, electron-rich scaffold ideal for bioactive molecule design. This carboxylic acid moiety enables direct coupling reactions under standard conditions, facilitating rapid integration into diverse molecular architectures.

Application

1-tert-Butyl-1H-pyrazole-4-carboxylic acid serves as a versatile building block in medicinal chemistry, enabling the construction of bioactive heterocycles through standard amide coupling and derivatization protocols. Its tert-butyl group provides enhanced stability and facilitates purification, while the carboxylic acid functionality offers direct access to esters, amides, and other derivatives under common synthetic conditions. This compound functions reliably in peptide-like conjugations and scaffold elaboration 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-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 55.12
LogP 1.3363
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Key Words

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1-tert-Butyl-1H-pyrazole-4-carboxylic acid

CAS No. 950858-65-8

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