5-Methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide

Base Information

• Chemical Name: 5-Methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide
• CAS No.: 80030-76-8
• Molecular Formula: C₁₀H₁₆N₄O₃
• Molecular Weight: 240.262
• DSSTox Substance ID: DTXSID40230026
• Wikidata: Q83110413
• Mol file: 80030-76-8.mol

Synonyms:5-Methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide;1H-Pyrazole-3-carboxamide, 5-methyl-N-(3-methylbutyl)-4-nitro-;80030-76-8;DTXSID40230026;LS-128213

Chemical Property of 5-Methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide

Chemical Property:

• Vapor Pressure: 2.3E-07mmHg at 25°C
• Boiling Point: 423.1°C at 760 mmHg
• Flash Point: 209.7°C
• Density: 1.226g/cm³
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 240.12224039
• Heavy Atom Count: 17
• Complexity: 290

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NN1)C(=O)NCCC(C)C)[N+](=O)[O-]

Technology Process of 5-Methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide

There total 1 articles about 5-Methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 89.0%

1-amino-3-methylbutane (107-85-7) + 2,7-dimethyl-3,8-dinitrodipyrazolo[1,5-a;1',5'-d]pyrazine-4,9-dione (80030-73-5) → 5-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid (3-methyl-butyl)-amide (80030-76-8)

Guidance literature:

In chloroform; Ambient temperature;

DOI:10.1055/s-1981-29578

Reference yield: 68.0%

5-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid (3-methyl-butyl)-amide (80030-76-8) → 4-Amino-5-methyl-2H-pyrazole-3-carboxylic acid (3-methyl-butyl)-amide (80030-82-6)

Guidance literature:

With sodium tetrahydroborate; palladium on activated charcoal; In methanol; water; for 3h;

DOI:10.1055/s-1981-29578

Reference yield:

5-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid (3-methyl-butyl)-amide (80030-76-8) → 3-Methyl-6-(3-methyl-butyl)-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one (80030-87-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 68 percent / NaBH₄ / 10percent Pd/C / methanol; H₂O / 3 h

2: 65 percent / 5 h / 180 °C

With sodium tetrahydroborate; palladium on activated charcoal; In methanol; water;

DOI:10.1055/s-1981-29578

upstream raw materials:

1-amino-3-methylbutane

2,7-dimethyl-3,8-dinitrodipyrazolo[1,5-a;1',5'-d]pyrazine-4,9-dione

Downstream raw materials:

4-Amino-5-methyl-2H-pyrazole-3-carboxylic acid (3-methyl-butyl)-amide

3-Methyl-6-(3-methyl-butyl)-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one

Refernces