175277-11-9

Basic information

• Product Name: 3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
• Synonyms: TIMTEC-BB SBB010222;BUTTPARK 52\11-22;5-TERT-BUTYL-2-METHYL-2 H-PYRAZOLE-3-CARBOXYLIC ACID;3-TERT-BUTYL-1-METHYLPYRAZOLE-5-CARBOXYLIC ACID;3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID;3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carboxylic acid, 95+%;3-(T-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID;3-(tert-Butyl)-5-carboxy-1-methyl-1H-pyrazole
• CAS NO: 175277-11-9
• Molecular Formula: C₉H₁₄N₂O₂
• Molecular Weight: 182.22
• Mol File: 175277-11-9.mol

Chemical Properties

• Melting Point: 151 °C
• Boiling Point: 317.7 °C at 760mmHg
• Flash Point: 146 °C
• Appearance: /
• Density: 1.13
• Vapor Pressure: 0.000158mmHg at 25°C
• Refractive Index: 1.533
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: 3.15±0.25(Predicted)
• CAS DataBase Reference: 3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID(175277-11-9)
• EPA Substance Registry System: 3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID(175277-11-9)

Safety Data

• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36/37/39-37/39
• HazardClass: IRRITANT
• Hazardous Substances Data: 175277-11-9(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID is used as a building block for the synthesis of various drugs and bioactive compounds, leveraging its chemical structure for the development of new pharmaceutical agents.
Used in Antimicrobial Applications:
In the field of antimicrobial research, 3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID is studied for its potential antimicrobial activities, offering a foundation for the creation of new antimicrobial agents to combat resistant strains of bacteria.
Used in Anticancer Research:
3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID is utilized in anticancer research for its potential to inhibit the growth of cancer cells, providing a basis for the development of novel therapeutics against various types of cancer.
Used in Chemical Derivatization:
3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID is used as a starting material for chemical derivatization, enabling the modification of its structure to create new compounds with specific properties for various applications in the chemical and pharmaceutical industries.

InChI:InChI=1/C9H14N2O2/c1-9(2,3)7-5-6(8(12)13)11(4)10-7/h5H,1-4H3,(H,12,13)

Upstream product

• 13395-36-3 ethyl trimethylacetopyruvate 
• 75-97-8 3,3-dimethyl-butan-2-one 
• 133261-10-6 5-tert-butyl-2-methyl-2H-pyrazole-3-carboxylic acid ethyl ester 

Downstream Products

• 225121-02-8 (S)-3-(tert-butyl)-N-(3-(3-chlorophenyl)-1-((1-cyanocyclopropyl)amino)-1-oxopropan-2-yl)-1-methyl-1H-pyrazole-5-carboxamide 
• 1005783-84-5 3-tert-butyl-N-[5-({2[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1-methyl-1H-pyrazole-5-carboxamide 

Relevant articles and documents

SUBSTITUTED BENZIMDAZOLE DERIVATIVES USEFUL AS TRPM8 RECEPTOR MODULATORS

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Utility of Complementary Molecular Reactivity and Molecular Recognition (CMR/R) Technology and Polymer-Supported Reagents in the Solution-Phase Synthesis of Heterocyclic Carboxamides

The use of our recently reported chemical library purification strategy in the development of a herbicidal lead, N-(3-benzoylphenyl)-3-(1,1-dimethylethyl)-1-methyl-1H-pyrazole-5-carboxamide (3), is described. The approach applying fundamental properties of complementary molecular reactivity and molecular recognition (CMR/R) as the basis for a general purification strategy was utilized. Polymeric reagents were used in the synthesis to generate reactive species involved in product formation, and complementary molecular reactivity/molecular recognition polymer 8 (CMR/R polymer 8) was used in the solution-phase syntheses of building blocks, primary libraries, and lead refinement libraries. An extension of the CMR/R methodology was applied, utilizing a sequestration enabling reagent (SER), transforming a reactant into an electrophilic species sequestrable by CMR/R polymer 8. This library purification strategy enabled rapid lead generation and lead refinement to afford herbicide 27o. The CMR/R solid-phase purification technique enabled a simple, general, and powerful protocol, eliminating the usual tedious and time-consuming methods required for solution-phase product purification. The result was the synthesis of hundreds of compounds, prepared in a relatively short time, leading to a compound with a 4-fold improvement in herbicidal activity over the initial lead.