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

Base Information

• Chemical Name: 4-(4-nitrophenyl)-1H-pyrazole
• CAS No.: 114474-26-9
• Molecular Formula: C9H7N3O2
• Molecular Weight: 189.173
• Hs Code.: 2933199090
• European Community (EC) Number: 674-421-9
• DSSTox Substance ID: DTXSID40375542
• Wikidata: Q82164110
• Mol file: 114474-26-9.mol

Synonyms:4-(4-nitrophenyl)-1H-pyrazole;114474-26-9;1H-Pyrazole, 4-(4-nitrophenyl)-;SCHEMBL2018887;DTXSID40375542;VTNBVJYDTGBDJO-UHFFFAOYSA-N;MFCD04037972;STK695654;AKOS005606796;BS-19307;CS-0441429;FT-0654628;EN300-66376;J-003098;Z1041149066

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

Chemical Property:

• Vapor Pressure: 3.07E-07mmHg at 25°C
• Melting Point: 80-83 °C
• Refractive Index: 1.55
• Boiling Point: 419.3 °C at 760 mmHg
• PKA: 12.54±0.50(Predicted)
• Flash Point: 207.4 °C
• PSA: 74.50000
• Density: 1.184 g/cm³
• LogP: 2.50810
• Storage Temp.: 2-8°C
• 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:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CNN=C2)[N+](=O)[O-]

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

There total 8 articles about 4-(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: 99.41%

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (552846-17-0) + para-nitrophenyl bromide (586-78-7) → 4-(4-nitrophenyl)-1H-pyrazole (114474-26-9)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium carbonate; In 1,4-dioxane; water; at 80 ℃; for 16h; Inert atmosphere;

Reference yield: 80.0%

(Z)-2-(4'-nitrophenyl)-3-N,N-dimethylaminopropenal (676605-99-5) → 4-(4-nitrophenyl)-1H-pyrazole (114474-26-9)

Guidance literature:

With hydrazine; at 80 ℃;

Reference yield: 80.0%

p-Nitrophenylmalondialdehyde (93072-94-7) → 4-(4-nitrophenyl)-1H-pyrazole (114474-26-9)

Guidance literature:

With hydrazine hydrate; In ethanol; for 3h; Heating;

upstream raw materials:

p-Nitrophenylmalondialdehyde

4-nitrobenzeneacetic acid

2-(4-nitrophenyl)-1,3-propanedial

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

Downstream raw materials:

4-(4-aminophenyl)-1H-pyrazole

N-(4-(1H-pyrazol-4-yl)phenyl)-3-(2-chlorophenyl)propanamide

tert-butyl 4-(4-aminophenyl)-1H-pyrazole-1-carboxylate

tert-butyl 4-(4-(3-(2-chlorophenyl)propanamido)phenyl)-1H-pyrazole-1-carboxylate

Refernces

• 1、 -. "CYCLIN-DEPENDENT KINASE INHIBITORS". Page/Page column 140; 164-166. . Retrieved 2020/07/15.
• 2、 -. "CYCLIN-DEPENDENT KINASE INHIBITORS". Page/Page column 149-150. . Retrieved 2020/07/15.