1-(3-(((Tert-butoxycarbonyl)amino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

Name: 1-(3-(((Tert-butoxycarbonyl)amino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
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CAS No. 640287-99-6
Cat. No. CS-0167492
Purity≥97%
MDL No.None

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1-(3-(((Tert-butoxycarbonyl)amino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid|CS-0167492

Structure of 640287-99-6

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General Information

CAS No. 640287-99-6
Cat. No. CS-0167492
Purity ≥97%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₇H₁₈F₃N₃O₄
Molecular Weight 385.34
Synonym(s) Berotralstat Related Compound 2
SMILES O=C(C1=CC(C(F)(F)F)=NN1C2=CC=CC(CNC(OC(C)(C)C)=O)=C2)O

Description

This pyrazole derivative features a trifluoromethyl group enhancing electron deficiency and a tert-butoxycarbonyl-protected amine for orthogonal functionalization. The carboxylic acid moiety enables conjugation in peptide coupling workflows, while the phenyl linker provides rigidity and solubility under standard conditions.

Application

1-(3-(((Tert-butoxycarbonyl)amino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid serves as a versatile building block for medicinal chemistry campaigns, enabling efficient access to bioactive heterocyclic scaffolds. The trifluoromethyl group enhances metabolic stability and lipophilicity, while the Boc-protected amine and carboxylic acid facilitate sequential functionalization. Its bench-stable nature and compatibility with standard coupling reactions support reliable synthesis of peptide-conjugated analogs and targeted small-molecule libraries.

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-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 93.45
LogP 3.614
H_Acceptors 5
H_Donors 2
Rotatable_Bonds 4

Other Classifications

Building Blocks Functional Group Amine

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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1-(3-(((Tert-butoxycarbonyl)amino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

CAS No. 640287-99-6

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