769132-77-6

Basic information

• Product Name: 1-METHYL-3-(2-METHYLPROPYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID
• Synonyms: ASINEX-REAG BAS 10144924;1-METHYL-3-(2-METHYLPROPYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID;5-ISOBUTYL-2-METHYL-2H-PYRAZOLE-3-CARBOXYLIC ACID;TIMTEC-BB SBB010687;3-isobutyl-1-methyl-1H-pyrazole-5-carboxylic acid(SALTDATA: FREE);1-Methyl-3-(2-Methylpropyl)-1H-pyrazol-5-carboxylic acid;1H-Pyrazole-5-carboxylic acid, 1-methyl-3-(2-methylpropyl)-;2-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid
• CAS NO: 769132-77-6
• Molecular Formula: C₉H₁₄N₂O₂
• Molecular Weight: 182.22
• Mol File: 769132-77-6.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 333.3°C at 760 mmHg
• Flash Point: 155.4°C
• Appearance: /
• Density: 1.16g/cm³
• Vapor Pressure: 5.46E-05mmHg at 25°C
• Refractive Index: 1.547
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: 3.11±0.25(Predicted)
• CAS DataBase Reference: 1-METHYL-3-(2-METHYLPROPYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 1-METHYL-3-(2-METHYLPROPYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID(769132-77-6)
• EPA Substance Registry System: 1-METHYL-3-(2-METHYLPROPYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID(769132-77-6)

Safety Data

• Hazard Codes: Xi,Xn
• Statements: 22
• WGK Germany: 3
• HazardClass: IRRITANT
• Hazardous Substances Data: 769132-77-6(Hazardous Substances Data)

Usage

General Description

1-Methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid is a chemical compound with the molecular formula C11H16N2O2. It is a pyrazole derivative that functions as a carboxylic acid. 1-METHYL-3-(2-METHYLPROPYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID is used in the pharmaceutical industry for the development of new drugs, and it has potential applications in the treatment of various medical conditions. Its chemical structure and properties make it a valuable building block for the synthesis of novel pharmaceutical compounds. Additionally, 1-Methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid may also have uses in research and development in the fields of organic chemistry and medicinal chemistry.

InChI:InChI=1/C9H14N2O2/c1-6(2)4-7-5-8(9(12)13)11(3)10-7/h5-6H,4H2,1-3H3,(H,12,13)

Upstream product

• 36983-32-1 ethyl 6-methyl-2,4-dioxo-heptanoate 
• 108-10-1 4-methyl-2-pentanone 
• 133261-09-3 ethyl 1-methyl-3-isobutyl-1H-pyrazole-5-carboxylate 

Downstream Products

• 717871-79-9 1-methyl-3-isobutyl-1H-pyrazole-5-carbonyl chloride 

Relevant articles and documents

Design, synthesis, antifungal activity and 3D-QSAR study of novel pyrazole carboxamide and niacinamide derivatives containing benzimidazole moiety

A series of novel pyrazole carboxamide and niacinamide derivatives containing a benzimidazole moiety were designed and synthesized as antifungal candidate agents. All target compounds were characterized by FTIR, 1H NMR, 13C NMR, HRMS and elemental analysis techniques. The structure of compound T1 was further confirmed by single crystal X-ray diffraction analysis. The antifungal activities of the target compounds were evaluated in vitro against four phytopathogenic fungi (namely Botrytis cinerea, Rhizoctonia solani, Fusarium graminearum and Alternaria solani) by the mycelium growth inhibition method. The bioassay results indicated that some of the compounds exhibited good antifungal activity against B. cinerea at 100 μg ML?1 compared to other three fungi. In order to better explore the structure-activity relationship (SAR), the EC50 values of target compounds against B. cinerea were measured and assessed. Subsequently, a 3D quantitative structure-activity relationship (3D-QSAR) study was carried out using the comparative molecular field analysis (CoMFA) technique based on the inhibitory activities of tested compounds against B. cinerea. Molecular modelling results revealed fine predictive ability with cross-validated q2 and non-cross-validated r2 values of 0.578 and 0.850, respectively.