1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Name: 1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Brand: ChemScene
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CAS No. 827614-66-4
Cat. No. CS-D0399
Purity≥98%
MDL No.MFCD05663857

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1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole|CS-D0399

Structure of 827614-66-4

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General Information

CAS No. 827614-66-4
Cat. No. CS-D0399
Purity ≥98%
MDL No. MFCD05663857
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₂₃BN₂O₂
Molecular Weight 250.14
Synonym(s) 2-dioxaborolan-2-yl)-1H-pyrazole
SMILES CC1(C)C(C)(C)OB(C2=CN(CC(C)C)N=C2)O1

Description

1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole features a boronate ester group paired with a sterically hindered isobutylpyrazole scaffold. This combination enables stable coupling in Suzuki-Miyaura reactions under standard conditions, offering efficient access to functionalized heterocycles in medicinal chemistry and materials synthesis.

Application

1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole serves as a versatile boron-containing building block for Suzuki-Miyaura cross-coupling reactions. The pyrazole core provides metabolic stability and tunable polarity, while the pinacol boronate ester enables efficient coupling under mild conditions. Bench-stable and compatible with diverse functional groups, it facilitates rapid assembly of biaryl and heteroaryl scaffolds in medicinal chemistry and materials science applications.

Synthesis

Route1
- In-stock
  
  269410-08-4
- 78-77-3
- ~%
- In-stock
  
  827614-66-4
References
- Journal of Medicinal Chemistry, , vol. 52, # 24 p. 7934 - 7937

Safety Information

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GHS Pictogram :	GHS No : GHS02,GHS07
Signal Word : Danger	UN#: 1993
Class : 3	Packing Group : Ⅲ
Hazard Statements : H226-H315-H319
Precautionary Statements : P210-P302+P352

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Computational Chemistry Data

TPSA 36.28
LogP 1.8383
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 3

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Key Words

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1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

CAS No. 827614-66-4

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