4-Bromo-1-(tert-butyl)-1H-pyrazole

Name: 4-Bromo-1-(tert-butyl)-1H-pyrazole
Brand: ChemScene
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CAS No. 70951-85-8
Cat. No. CS-0042929
Purity≥97%
MDL No.MFCD13195703

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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+
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4-Bromo-1-(tert-butyl)-1H-pyrazole|CS-0042929

Structure of 70951-85-8

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General Information

CAS No. 70951-85-8
Cat. No. CS-0042929
Purity ≥97%
MDL No. MFCD13195703
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₁₁BrN₂
Molecular Weight 203.08
Synonym(s) 4-bromo-1-tert-butyl-1H-pyrazole
SMILES CC(N1N=CC(Br)=C1)(C)C

Description

4-Bromo-1-(tert-butyl)-1H-pyrazole features a sterically hindered tert-butyl group and a bromine substituent at the 4-position, enabling selective functionalization in late-stage diversification. This bench-stable pyrazole serves as a key scaffold for constructing bioactive heterocycles in medicinal chemistry and materials science.

Application

4-Bromo-1-(tert-butyl)-1H-pyrazole serves as a versatile building block in medicinal chemistry and synthetic organic chemistry, enabling palladium-catalyzed cross-coupling reactions due to its stable bromo group and sterically protected pyrazole core. The tert-butyl substituent enhances bench stability and facilitates purification, while the pyrazole scaffold provides a rigid, electron-deficient heterocyclic platform for constructing bioactive molecules.

Synthesis

Route1
- In-stock
  
  15754-60-6
- ~92%
- In-stock
  
  70951-85-8
References
- GLAXO GROUP LIMITED; ATKINSON, Francis Louis; BARKER, Michael David; DOUAULT, Clement; GARTON, Neil Stuart; LIDDLE, John; PATEL, Vipulkumar Kantibhai; PRESTON, Alexander George Steven; WILSON, David Matthew Patent: WO2011/134971 A1, 2011 ; Location in patent: Page/Page column 16; 17; 72 ; WO 2011/134971 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

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Computational Chemistry Data

TPSA 17.82
LogP 2.4006
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Key Words

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4-Bromo-1-(tert-butyl)-1H-pyrazole

CAS No. 70951-85-8

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