1-Methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 1-Methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
• CAS No.: 247583-71-7
• Molecular Formula: C₈H₁₁N₃O₄
• Molecular Weight: 213.193
• DSSTox Substance ID: DTXSID80452164
• Mol file: 247583-71-7.mol

Synonyms:247583-71-7;1-METHYL-4-NITRO-5-PROPYL-1H-PYRAZOLE-3-CARBOXYLIC ACID;1-METHYL-4-NITRO-5-PROPYLPYRAZOLE-3-CARBOXYLIC ACID;1H-Pyrazole-3-carboxylic acid, 1-methyl-4-nitro-5-propyl-;SCHEMBL6445959;DTXSID80452164;QBLDBZSMOABVNB-UHFFFAOYSA-N;AKOS022187320;FT-0671914;1-METHYL-4-NITRO-5-PROPYL-1H-PYRAZOLE-3-CARBOXYLICACID

Chemical Property of 1-Methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid

Chemical Property:

• Boiling Point: 392.7±42.0 °C(Predicted)
• PKA: 1.49±0.41(Predicted)
• PSA: 100.94000
• Density: 1.45±0.1 g/cm3(Predicted)
• LogP: 1.50220
• Storage Temp.: 2-8°C
• Solubility.: Dimethyl Sulfoxide, Mehtnaol
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 213.07495584
• Heavy Atom Count: 15
• Complexity: 265

Purity/Quality:

97% ^*data from raw suppliers

1-Methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCC1=C(C(=NN1C)C(=O)O)[N+](=O)[O-]

Technology Process of 1-Methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid

There total 4 articles about 1-Methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid 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: 78.0%

1-methyl-5-propyl-1H-pyrazole-3-carboxylic acid (247583-70-6) → 1-methyl-4-nitro-5-propyl-3-pyrazolecarboxylic acid (247583-71-7)

Guidance literature:

With sulfuric acid; nitric acid; at 90 - 95 ℃;

DOI:10.1002/jhet.5570390532

Reference yield: 32.0%

ethyl 3-butyrylpyruvate (36983-31-0) + methylhydrazine (60-34-4) → 1-methyl-4-nitro-5-propyl-3-pyrazolecarboxylic acid (247583-71-7)

Guidance literature:

With sulfuric acid; nitric acid; at 90 - 95 ℃;

DOI:10.1002/jhet.5570390532

Reference yield:

ethyl 3-butyrylpyruvate (36983-31-0) → 1-methyl-4-nitro-5-propyl-3-pyrazolecarboxylic acid (247583-71-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: methanol / 0 - 5 °C

1.2: 36 percent / H₂SO₄ / 85 - 90 °C

2.1: 78 percent / H₂SO₄; HNO₃ / 90 - 95 °C

With sulfuric acid; nitric acid; In methanol;

DOI:10.1002/jhet.5570390532

upstream raw materials:

ethyl 3-butyrylpyruvate

methylhydrazine

1-methyl-5-propyl-1H-pyrazole-3-carboxylic acid

Downstream raw materials:

4-(2-ethoxybenzoyl)amino-1-methyl-5-propyl-3-pyrazolecarboxamide

5-(5-chlorosulfonyl-2-ethoxyphenyl)-2-methyl-3-propyl-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-7-one

5-(2-ethoxyphenyl)-2-methyl-3-propyl-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-7-one

4-Amino-1-methyl-5-propyl-3-pyrazolecarboxamide