3-(4-nitrophenyl)-1H-pyrazole

Base Information

• Chemical Name: 3-(4-nitrophenyl)-1H-pyrazole
• CAS No.: 20583-31-7
• Molecular Formula: C9H7N3O2
• Molecular Weight: 189.173
• Hs Code.: 2933199090
• European Community (EC) Number: 670-645-6
• UNII: K0B6P40GV5
• DSSTox Substance ID: DTXSID10371814
• Nikkaji Number: J3.146.331I,J880.971B
• Wikidata: Q27097882
• Metabolomics Workbench ID: 151815
• ChEMBL ID: CHEMBL264950
• Mol file: 20583-31-7.mol

Synonyms:3-(4-nitrophenyl)-1H-pyrazole;20583-31-7;3-(4-Nitrophenyl)pyrazole;5-(4-nitrophenyl)-1H-pyrazole;3-(4-nitro-phenyl)-1h-pyrazole;5-(4-NITROPHENYL)PYRAZOLE;1H-PYRAZOLE, 3-(4-NITROPHENYL)-;K0B6P40GV5;5-(4-Nitro-phenyl)-1H-pyrazole;p-nitrophenylpyrazole;UNII-K0B6P40GV5;3-(4-nitrophenyl)-pyrazole;CHEMBL264950;SCHEMBL3014712;3-(4-nitrophenyl)-1H-pyrazol;DTXSID10371814;HMS3604C05;CS-M0098;MFCD00665859;STK661736;AKOS001444687;AKOS002675723;AB06704;DB08695;3-(4-NITROPHENYL)-2H-PYRAZOLE;AC-22867;PD004205;FT-0638014;EN300-233047;6Y-0820;A814719;J-510743;Q27097882;Z324553596;VC3

Chemical Property of 3-(4-nitrophenyl)-1H-pyrazole

Chemical Property:

• Vapor Pressure: 3.36E-07mmHg at 25°C
• Melting Point: 195-197 °C
• Refractive Index: 1.642
• Boiling Point: 430 °C at 760 mmHg
• PKA: 12.00±0.10(Predicted)
• Flash Point: 213.9 °C
• PSA: 74.50000
• Density: 1.369 g/cm³
• LogP: 2.50810
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 189.053826475
• Heavy Atom Count: 14
• Complexity: 209

Purity/Quality:

99% ^*data from raw suppliers

3-(4-Nitrophenyl)-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: Xi:刺激性物质

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC=NN2)[N+](=O)[O-]

Technology Process of 3-(4-nitrophenyl)-1H-pyrazole

There total 15 articles about 3-(4-nitrophenyl)-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: 98.0%

bis(methyloxy)methanamine (63823-32-5) + (4-nitrophenyl)ethanone (100-19-6) → 5(3)-(4-nitrophenyl)-1H-pyrazole (20583-31-7)

Guidance literature:

bis(methyloxy)methanamine; (4-nitrophenyl)ethanone; In N,N-dimethyl-formamide; at 80 ℃; for 1h;

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

Reference yield: 96.0%

N,N-dimethyl-formamide dimethyl acetal (4637-24-5) + (4-nitrophenyl)ethanone (100-19-6) → 3-(4-nitrophenyl)-1H-pyrazole (20583-31-7)

Guidance literature:

N,N-dimethyl-formamide dimethyl acetal; (4-nitrophenyl)ethanone; at 80 ℃;

With hydrazine hydrate; In ethanol; at 70 ℃;

DOI:10.1016/j.tetlet.2008.12.113

Reference yield: 92.0%

1-(4-nitrophenyl)-3-N,N-dimethylamino-2-propen-1-one (68760-11-2) → 5(3)-(4-nitrophenyl)-1H-pyrazole (20583-31-7)

Guidance literature:

With hydrazine hydrate; In ethanol; at 20 - 90 ℃; for 5.5h;

upstream raw materials:

3-phenylpyrazole

p-nitrobenzene iodide

N-tosyl-N-propargylhydrazine

p-Nitroacetophenone semicarbazone

Downstream raw materials:

4-bromo-3-(4-nitrophenyl)-1H-pyrazole

1-methyl-3-(4-nitrophenyl)-1H-pyrazole

3-(n-hexyl)-4-(4-methoxyphenyl)-6-nitropyrazolo[5,1-a]isoquinoline

4-(n-butyl)-3-(4-methoxyphenyl)-6-nitropyrazolo[5,1-a]isoquinoline

Refernces

• 1、 -. "EXO-AZA SPIRO INHIBITORS OF MENIN-MLL INTERACTION". Page/Page column 215. . Retrieved 2019/07/13.
• 2、 -. "Phenylalaninamide pesticides and a preparing method thereof". Paragraph 0026. . Retrieved 2018/04/02.