1-Isopropyl-4-nitro-1H-pyrazole

Base Information

• Chemical Name: 1-Isopropyl-4-nitro-1H-pyrazole
• CAS No.: 97421-21-1
• Molecular Formula: C6H9N3O2
• Molecular Weight: 155.15
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID90541639
• Wikidata: Q82418033
• Mol file: 97421-21-1.mol

Synonyms:1-Isopropyl-4-nitro-1H-pyrazole;97421-21-1;4-nitro-1-propan-2-ylpyrazole;4-nitro-1-(propan-2-yl)-1H-pyrazole;1H-Pyrazole, 1-(1-methylethyl)-4-nitro-;MFCD10001542;1-ISOPROPYL-4-NITROPYRAZOLE;SCHEMBL574383;DTXSID90541639;CBSSFOTWGVIHFX-UHFFFAOYSA-N;1-isopropyl-4-nitro-1 H-pyrazole;XDA42121;AKOS005168799;AKOS015922473;AB91867;AS-30092;SY060247;CS-0124104;EN300-232002;A858630

Chemical Property of 1-Isopropyl-4-nitro-1H-pyrazole

Chemical Property:

• Boiling Point: 248.8±13.0 °C(Predicted)
• PKA: -2.03±0.10(Predicted)
• PSA: 63.64000
• Density: 1.29±0.1 g/cm3(Predicted)
• LogP: 1.89540
• Storage Temp.: 2-8°C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 155.069476538
• Heavy Atom Count: 11
• Complexity: 154

Purity/Quality:

97% ^*data from raw suppliers

1-Isopropyl-4-nitro-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)N1C=C(C=N1)[N+](=O)[O-]

Technology Process of 1-Isopropyl-4-nitro-1H-pyrazole

There total 3 articles about 1-Isopropyl-4-nitro-1H-pyrazole 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: 100.0%

4-nitro-1H-pyrazole (2075-46-9) + isopropyl alcohol (67-63-0,8013-70-5) → 4‐nitro‐1‐(propan‐2‐yl)‐1H‐pyrazole (97421-21-1)

Guidance literature:

With di-tert-butyl-diazodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20 ℃; for 16.05h;

Reference yield: 97.0%

2-iodo-propane (75-30-9) + 4-nitro-1H-pyrazole (2075-46-9) → 4‐nitro‐1‐(propan‐2‐yl)‐1H‐pyrazole (97421-21-1)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 70 ℃; for 2h;

Reference yield: 92.0%

4-nitro-1H-pyrazole (2075-46-9) + isopropyl bromide (75-26-3) → 4‐nitro‐1‐(propan‐2‐yl)‐1H‐pyrazole (97421-21-1)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 50 ℃; for 0.5h;

DOI:10.1021/acs.jmedchem.7b01091

upstream raw materials:

2-iodo-propane

4-nitro-1H-pyrazole

isopropyl alcohol

isopropyl bromide

Downstream raw materials:

1‐(propan‐2‐yl)‐1H‐pyrazol‐4‐amine