3-isopropyl-4-nitro-1H-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 3-isopropyl-4-nitro-1H-pyrazole-5-carboxylic acid
• CAS No.: 141721-97-3
• Molecular Formula: C₇H₉N₃O₄
• Molecular Weight: 199.166
• Hs Code.: 2933199090
• European Community (EC) Number: 959-974-9
• DSSTox Substance ID: DTXSID90478618
• Nikkaji Number: J2.010.810J
• Wikidata: Q82312106
• Mol file: 141721-97-3.mol

Synonyms:141721-97-3;3-isopropyl-4-nitro-1H-pyrazole-5-carboxylic acid;5-Isopropyl-4-nitro-1H-pyrazole-3-carboxylic acid;1365354-76-2;1H-Pyrazole-3-carboxylic acid, 5-(1-methylethyl)-4-nitro-;5-isopropyl-4-nitro-1H-pyrazol-3-carboxylic acid;4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;4-Nitro-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid;3-Isopropyl-4-nitro-1H-pyrazole-5-carboxylicacid;SCHEMBL4041024;DTXSID90478618;KASVWBYINCPZIG-UHFFFAOYSA-N;MFCD17194172;AKOS000135707;AKOS022480899;AS-30031;CS-0061023;5-isopropyl-4-nitropyrazole-3-carboxylic acid;EN300-60601;F18427;5-isopropyl-4-nitro-2H-pyrazole-3-carboxylic acid;Z364009690

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

Chemical Property:

• Boiling Point: 468.3±45.0 °C(Predicted)
• PKA: 1.45±0.35(Predicted)
• PSA: 111.80000
• Density: 1.470±0.06 g/cm3(Predicted)
• LogP: 1.66270
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 199.05930578
• Heavy Atom Count: 14
• Complexity: 250

Purity/Quality:

99.90% ^*data from raw suppliers

5-Isopropyl-4-nitro-1H-pyrazole-3-carboxylic acid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=C(C(=NN1)C(=O)O)[N+](=O)[O-]

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

There total 5 articles about 3-isopropyl-4-nitro-1H-pyrazole-5-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: 95.0%

5-Isopropyl-1H-pyrazol-3-carboxylic Acid (92933-47-6) → 5-Isopropyl-4-nitro-1H-pyrazol-3-carboxylic Acid (141721-97-3,792969-66-5)

Guidance literature:

With sulfuric acid; nitric acid; at 60 ℃;

Reference yield: 82.0%

3-(1-methylethyl)-1H-pyrazole-5-carboxylic acid (92933-47-6) → 5-isopropyl-4-nitro-1(2)H-pyrazole-3-carboxylic acid (141721-97-3,1365354-76-2)

Guidance literature:

With sulfuric acid; nitric acid; 1.) room temp., 1 h 2.) 100 deg C, 6 h;

Reference yield:

3-methyl-butan-2-one (563-80-4) → 5-isopropyl-4-nitro-1(2)H-pyrazole-3-carboxylic acid (141721-97-3,1365354-76-2)

Guidance literature:

Multi-step reaction with 3 steps

1: MeONa / methanol / 24 h / Ambient temperature

2: 70 percent / hydrazine hydrate, acetic acid / 8 h / Heating

3: 82 percent / fuming nitric acid, fuming sulfuric acid / 1.) room temp., 1 h 2.) 100 deg C, 6 h

With sulfuric acid; nitric acid; sodium methylate; hydrazine hydrate; acetic acid; In methanol;

upstream raw materials:

3-(1-methylethyl)-1H-pyrazole-5-carboxylic acid

3-methyl-butan-2-one

5-Isopropyl-1H-pyrazol-3-carboxylic Acid

Downstream raw materials:

7-hydroxy-3-isopropylpyrazolo[4,3-d]pyrimidine

3-isopropyl-1⁽²⁾H-pyrazolo[4,3-d]pyrimidin-5,7-diol

5-isopropyl-4-nitro-1⁽²⁾H-pyrazole-3-carboxamide