2-(4-Bromo-1H-pyrazol-1-yl)-2-methylpropanenitrile

Name: 2-(4-Bromo-1H-pyrazol-1-yl)-2-methylpropanenitrile
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CAS No. 2088840-42-8
Cat. No. CS-0179466
Purity≥98%
MDL No.None

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2-(4-Bromo-1H-pyrazol-1-yl)-2-methylpropanenitrile|CS-0179466

Structure of 2088840-42-8

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General Information

CAS No. 2088840-42-8
Cat. No. CS-0179466
Purity ≥98%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₈BrN₃
Molecular Weight 214.06
Synonym(s) None
SMILES N#CC(C)(C)N1N=CC(Br)=C1

Description

2-(4-Bromo-1H-pyrazol-1-yl)-2-methylpropanenitrile features a sterically hindered nitrile group flanked by a brominated pyrazole ring, enabling direct integration into cross-coupling reactions. The electron-deficient pyrazole moiety enhances reactivity in palladium-catalyzed transformations, while the tert-butyl-like structure confers bench stability and ease of handling under standard conditions.

Application

2-(4-Bromo-1H-pyrazol-1-yl)-2-methylpropanenitrile serves as a versatile building block for constructing pyrazole-based scaffolds in medicinal chemistry and materials science. The nitrile group enables downstream functionalization via hydrolysis or nucleophilic addition, while the bromo substituent supports palladium-catalyzed cross-coupling reactions such as Suzuki-Miyaura and Stille couplings. Its tert-butyl-like steric profile enhances bench stability and simplifies purification, making it well-suited for scalable synthesis and modular library development.

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 41.61
LogP 1.90428
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Key Words

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2-(4-Bromo-1H-pyrazol-1-yl)-2-methylpropanenitrile

CAS No. 2088840-42-8

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