3H-Pyrazol-3-one, 2,4-dihydro-2,5-diphenyl-

Base Information

• Chemical Name: 3H-Pyrazol-3-one, 2,4-dihydro-2,5-diphenyl-
• CAS No.: 4845-49-2
• Molecular Formula: C15H12 N2 O
• Molecular Weight: 236.273
• Hs Code.: 2933199090
• European Community (EC) Number: 225-430-8
• NSC Number: 59778
• DSSTox Substance ID: DTXSID8063620
• Nikkaji Number: J37.349D
• Wikidata: Q81990871
• ChEMBL ID: CHEMBL223155
• Mol file: 4845-49-2.mol

Synonyms:4845-49-2;1,3-diphenyl-1H-pyrazol-5(4H)-one;2,5-diphenyl-4H-pyrazol-3-one;1,3-Diphenylpyrazolone;2,5-Diphenyl-2,4-dihydro-pyrazol-3-one;3H-Pyrazol-3-one, 2,4-dihydro-2,5-diphenyl-;2-Pyrazolin-5-one, 1,3-diphenyl-;2,5-Diphenyl-2,4-dihydro-3H-pyrazol-3-one;1,3-diphenyl-4,5-dihydro-1H-pyrazol-5-one;5-Pyrazolone, 1,3-diphenyl-;1,3-Diphenyl-5-pyrazolone;MLS002693246;EINECS 225-430-8;NSC 59778;AI3-16510;1,3-diphenyl-2-pyrazolin-5-one;3H-Pyrazol-3-one,2,4-dihydro-2,5-diphenyl-;NSC59778;Maybridge1_001527;5-Pyrazolone,3-diphenyl-;2,4-DIHYDRO-2,5-DIPHENYL-3H-PYRAZOL-3-ONE;CHEMBL223155;SCHEMBL2604371;DTXSID8063620;2-Pyrazolin-5-one,3-diphenyl-;HMS545N09;WLN: T5NNV DHJ BR& ER;1,3-Diphenyl-5(4H)-pyrazolone;HMS3080B04;1,3-diphenyl-2-pyrazoline-5-one;CCG-41848;MFCD00117375;NSC-59778;STK367194;AKOS000266883;SMR001488438;3H-Pyrazol-3-one,4-dihydro-2,5-diphenyl-;CS-0156361;EU-0018942;EN300-05386;N12448;2,5-Diphenyl-2,4-dihydro-3H-pyrazol-3-one #;SR-01000528383;J-507382;SR-01000528383-1;SR-01000528383-2;BRD-K50820619-001-05-7;Z50145869

Chemical Property of 3H-Pyrazol-3-one, 2,4-dihydro-2,5-diphenyl-

Chemical Property:

• Vapor Pressure: 2.99E-06mmHg at 25°C
• Refractive Index: 1.5906 (estimate)
• Boiling Point: 368.7°Cat760mmHg
• PKA: 1.62±0.50(Predicted)
• Flash Point: 176.8°C
• PSA: 32.67000
• Density: 1.17g/cm³
• LogP: 2.32820
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 236.094963011
• Heavy Atom Count: 18
• Complexity: 338

Purity/Quality:

99%, ^*data from raw suppliers

1,3-Diphenyl-1H-pyrazol-5(4H)-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1C(=NN(C1=O)C2=CC=CC=C2)C3=CC=CC=C3

Technology Process of 3H-Pyrazol-3-one, 2,4-dihydro-2,5-diphenyl-

There total 23 articles about 3H-Pyrazol-3-one, 2,4-dihydro-2,5-diphenyl- 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: 94.0%

ethyl 3-oxo-3-phenylpropionate (94-02-0) + phenylhydrazine (100-63-0) → 1,3-diphenyl-5-oxo-4,5-dihydro-1H-pyrazole (4845-49-2)

Guidance literature:

for 0.15h; microwave irradiation;

DOI:10.1081/SCC-100105894

Reference yield: 92.0%

2,5-diphenylpyrazolidin-3-one (14776-43-3) → 1,3-diphenyl-5-oxo-4,5-dihydro-1H-pyrazole (4845-49-2)

Guidance literature:

With sodium anthraquinone-2-sulfonate; palladium diacetate; potassium carbonate; In chlorobenzene; at 110 ℃; for 6h;

DOI:10.1016/j.tetlet.2019.03.063

Reference yield: 89.0%

phenylhydrazine hydrochloride (59-88-1) + ethyl 3-oxo-3-phenylpropionate (94-02-0) → 1,3-diphenyl-5-oxo-4,5-dihydro-1H-pyrazole (4845-49-2)

Guidance literature:

With acetic acid; triethylamine; for 20h; Reflux;

DOI:10.1016/j.bmc.2010.09.050

upstream raw materials:

N-(1-phenylethylidene)phenylhydrazine

Diethyl carbonate

(Z)-4-(4-(dimethylamino)benzylidene)-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-one

edaravone

Downstream raw materials:

3-phenyl-isoxazole-4,5-dione 4-[(3-oxo-2,5-diphenyl-2,3-dihydro-1H-pyrazol-4-yl)-hydrazone]

1,3-diphenyl-1H-pyrazol-5-yl benzoylacetate

1,3-diphenyl-4-methyl-1H,6H-pyrano<2,3-c>pyrazol-6-one

3-[5-Oxo-1,3-diphenyl-1,5-dihydro-pyrazol-(4Z)-ylidene]-butyric acid ethyl ester

Refernces

• 1、 Krishna Reddy, Singarajanahalli Mundarinti,Prasanna Kumari, Subramaniyan,Selva Ganesan, Subramaniapillai. "Palladium catalysed hydrolysis-free arylation of aliphatic nitriles for the synthesis of 4-arylquinolin-2-one/pyrazolone derivatives". . . Retrieved 2021/08/03.
• 2、 Wang, Rong-Hui,Li, Ya-Ling,He, Hong-Jiao,Xiao, You-Cai,Chen, Fen-Er. "Catalytic Asymmetric Addition of Diorganozinc Reagents to Pyrazole-4,5-Diones and Indoline-2,3-Diones". supporting information. p. 4302 - 4306. Retrieved 2021/02/16.