3994-50-1

Basic information

• Product Name: 1-METHYL-4-NITROPYRAZOLE
• Synonyms: 1-METHYL-4-NITROPYRAZOLE
• CAS NO: 3994-50-1
• Molecular Formula: C₄H₅N₃O₂
• Molecular Weight: 127
• Mol File: 3994-50-1.mol
• Article Data: 58

Chemical Properties

• Melting Point: 91-92 °C
• Boiling Point: 244℃
• Flash Point: 102℃
• Appearance: /
• Density: 1.44
• Vapor Pressure: 0.0475mmHg at 25°C
• Refractive Index: 1.618
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: -2.07±0.10(Predicted)
• CAS DataBase Reference: 1-METHYL-4-NITROPYRAZOLE(CAS DataBase Reference)
• NIST Chemistry Reference: 1-METHYL-4-NITROPYRAZOLE(3994-50-1)
• EPA Substance Registry System: 1-METHYL-4-NITROPYRAZOLE(3994-50-1)

Safety Data

• Hazard Codes: Xn
• Statements: 22
• Hazardous Substances Data: 3994-50-1(Hazardous Substances Data)

Usage

General Description

1-Methyl-4-nitropyrazole is a chemical compound with the molecular formula C5H5N3O2. It is a nitro-substituted pyrazole derivative, and it is commonly used as an intermediate in the synthesis of pharmaceuticals, dyes, and other organic compounds. 1-METHYL-4-NITROPYRAZOLE is also used as a building block in the production of energetic materials, such as explosives and propellants. 1-Methyl-4-nitropyrazole is a highly reactive and potentially explosive compound, and as such, it is handled and stored with extreme caution in industrial and laboratory settings. Its precise chemical properties make it suitable for use in a wide range of applications, particularly in the field of organic synthesis.

InChI:InChI=1/C4H5N3O2/c1-6-3-4(2-5-6)7(8)9/h2-3H,1H3

Upstream product

• 15803-02-8 4-bromo-1-methyl-1H-pyrazole 
• 930-36-9 1-methyl-1H-pyrazole 
• 2075-46-9 4-nitro-1H-pyrazole 
• 77-78-1 dimethyl sulfate 
• 67-56-1 methanol 
• 34461-00-2 nitromalondialdehyde sodium salt 
• 60-34-4 methylhydrazine 
• 39806-90-1 4-iodo-1-methyl-1H-pyrazole 
• 181294-57-5 β-formyl-β-nitroenamine 
• 132771-14-3 1-methyl-4-nitro-5-(3-nitrobenzoyl)pyrazole 
• 92534-69-5 1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid 
• 74-88-4 methyl iodide 

Downstream Products

• 119071-37-3 1-Methyl-4-nitro-5-(tosylmethyl)pyrazol 
• 69843-13-6 1-methyl-4-aminopyrazole 
• 1584233-58-8 5-(4-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole 
• 1584233-59-9 1-(3-(1-methyl-4-nitro-1H-pyrazol-5-yl)phenyl)ethanone 
• 1584233-60-2 1-methyl-4-nitro-5-(3-nitrophenyl)-1H-pyrazole 
• 1584233-61-3 5-(3-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole 

Relevant articles and documents

Light-Triggered, Non-Centrosymmetric Self-Assembly of Aqueous Arylazopyrazoles at the Air–Water Interface and Switching of Second-Harmonic Generation

Trans-p-methoxy arylazopyrazole spontaneously forms non-centrosymmetric polar crystals, which reversibly undergo liquefaction upon photoisomerization to the cis-isomer. This liquid cis-isomer has a large electric dipole moment and is highly soluble in water (solubility up to ≈58 mM), which is remarkably higher than that of the trans-isomer (690 μM). Vis-light illumination of the aqueous cis-isomer generates macroscopically oriented, non-centrosymmetric crystals at the air–water interface. Polar crystals are also formed in sandwich glass cells (spacing, 20 μm) upon photo-induced crystallization of the liquid cis-isomer. The trans-crystals thus formed showed second harmonic generation (SHG) whose intensity is switched on/off in response to the photo-induced phase transition.

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Solvatochromism of heteroaromatic compounds: VI. Comparison of the empirical and theoretical approaches to description of solvatochromism in nonspecific solvation of nitropyrazoles

The effect of nonspecific solvation on the long-wave absorption band in the UV spectra of isomeric nitropyrazoles was studied. The aprotic inert and aprotic protophilic solvents exert different spectroscopic effects. In the former solvents, the solvatochr

Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy

Factor XIa (FXIa) is an enzyme in the coagulation cascade thought to amplify thrombin generation but has a limited role in hemostasis. From preclinical models and human genetics, an inhibitor of FXIa has the potential to be an antithrombotic agent with superior efficacy and safety. Reversible and irreversible inhibitors of FXIa have demonstrated excellent antithrombotic efficacy without increased bleeding time in animal models (Weitz, J. I., Chan, N. C. Arterioscler. Thromb. Vasc. Biol. 2019, 39 (1), 7-12). Herein, we report the discovery of a novel series of macrocyclic FXIa inhibitors containing a pyrazole P2′ moiety. Optimization of the series for (pharmacokinetic) PK properties, free fraction, and solubility resulted in the identification of milvexian (BMS-986177/JNJ-70033093, 17, FXIa Ki = 0.11 nM) as a clinical candidate for the prevention and treatment of thromboembolic disorders, suitable for oral administration.

Preparation method and application of novel 6-amino-1H-pyrazolo[3,4-d]pyrimidine JAK kinase inhibitors

The present invention provides drugs used for preventing, treating and/or ameliorating autoimmune diseases (such as psoriasis, rheumatoid arthritis, inflammatory enteritis diseases, Sjogren's syndrome, Behcet's disease, multiple sclerosis and systemic lupus erythematosus). The drugs have excellent JAK kinase inhibitory activity. The present invention also provides pharmaceutically acceptable compositions including the above compounds, and methods for preparing the compounds.