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

Name: 1-(Phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 761446-45-1
Cat. No. CS-W010030
Purity≥97%
MDL No.MFCD03789252

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1-(Phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole|CS-W010030

Structure of 761446-45-1

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General Information

CAS No. 761446-45-1
Cat. No. CS-W010030
Purity ≥97%
MDL No. MFCD03789252
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₆H₂₁BN₂O₂
Molecular Weight 284.17
Synonym(s) 2-(1-Benzyl-4-pyrazolyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES CC1(C)C(C)(C)OB(C2=CN(CC3=CC=CC=C3)N=C2)O1

Description

1-(Phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is a bench-stable boronate building block featuring a pyrazole core and a phenylmethyl substituent. The tetramethyl-dioxaborolane moiety enables efficient Suzuki-Miyaura cross-coupling under mild conditions, facilitating the construction of biaryl architectures with high functional group tolerance.

Application

1-(Phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole serves as a versatile boronate building block for Suzuki-Miyaura cross-coupling reactions. The pyrazole core provides metabolic stability and favorable pharmacophoric properties, while the pinacol boronate group offers excellent bench stability, mild reaction conditions, and broad functional group tolerance. This compound facilitates efficient C–C bond formation in the synthesis of biaryl scaffolds, heterocyclic systems, and complex molecular architectures relevant to medicinal chemistry and materials science.

Synthesis

Route1
- In-stock
  
  50877-42-4
- In-stock
  
  73183-34-3
- ~60%
- In-stock
  
  761446-45-1
References
- Kalypsys, Inc Patent: US8080566 B1, 2011 ; Location in patent: Page/Page column 57 ;
Route2
- In-stock
  
  269410-08-4
- 100-39-0
- ~%
- In-stock
  
  761446-45-1
References
- F. HOFFMANN-LA ROCHE AG; GENENTECH, INC.; BURDICK, Daniel Jon; CHEN, Huifen; WANG, Shumei; WANG, Weiru Patent: WO2014/60395 A1, 2014 ; Location in patent: Page/Page column 35 ;
Route3
- In-stock
  
  50877-42-4
- 25015-63-8
- ~%
- In-stock
  
  761446-45-1
References
- Organic and Biomolecular Chemistry, , vol. 9, # 9 p. 3139 - 3141

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 36.28
LogP 2.2306
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 3

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Chemical Synthesis Organometallic Reagents Organoboron Boronic Acids and Derivatives

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

CAS No. 761446-45-1

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