5-methyl-1,3-diphenyl-1H-pyrazole

Base Information

• Chemical Name: 5-methyl-1,3-diphenyl-1H-pyrazole
• CAS No.: 7188-89-8
• Molecular Formula: C16H14N2
• Molecular Weight: 234.301
• DSSTox Substance ID: DTXSID50358482
• Nikkaji Number: J1.504.672D
• Wikidata: Q82139086
• Mol file: 7188-89-8.mol

Synonyms:5-methyl-1,3-diphenyl-1H-pyrazole;7188-89-8;SCHEMBL5301151;DTXSID50358482;FT-0747806

Chemical Property of 5-methyl-1,3-diphenyl-1H-pyrazole

Chemical Property:

• PSA: 17.82000
• LogP: 3.84770
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 234.115698455
• Heavy Atom Count: 18
• Complexity: 254

Purity/Quality:

97% ^*data from raw suppliers

5-METHYL-1,3-DIPHENYL-1H-PYRAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NN1C2=CC=CC=C2)C3=CC=CC=C3

Technology Process of 5-methyl-1,3-diphenyl-1H-pyrazole

There total 37 articles about 5-methyl-1,3-diphenyl-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: 89.0%

phenylhydrazine hydrochloride (59-88-1) + (Z)-1-amino-1-phenyl-1-buten-3-one (95514-24-2) → 5-methyl-1,3-diphenyl-1H-pyrazole (7188-89-8)

Guidance literature:

With acetic acid; In ethanol; at 20 ℃; for 24h;

DOI:10.3987/com-00-9102

Reference yield: 85.0%

phenylhydrazine (100-63-0) + 1-phenylbutan-1,3-dione (93-91-4) → 5-methyl-1,3-diphenyl-1H-pyrazole (7188-89-8)

Guidance literature:

With tungstate sulfuric acid; at 80 ℃; for 0.166667h; Green chemistry;

DOI:10.1002/jccs.201400251

Reference yield: 80.0%

methyl magnesium iodide (917-64-6) + 1,3-diphenyl-5-(methylthio)-1H-pyrazole (66040-87-7) → 5-methyl-1,3-diphenyl-1H-pyrazole (7188-89-8)

Guidance literature:

methyl magnesium iodide; With bis(triphenylphosphine)nickel(II) chloride; In diethyl ether; benzene; for 0.25h; Heating;

1,3-diphenyl-5-(methylthio)-1H-pyrazole; In diethyl ether; benzene; for 12h; Heating;

DOI:10.1021/jo051771u

upstream raw materials:

(1,3-Diphenyl-5-pyrazolylmethyl)triphenylphosphonium-chlorid

(Z)-3-Ethoxy-1-phenyl-but-2-en-1-one

phenylhydrazine

1-phenylbutan-1,3-dione

Downstream raw materials:

5-methyl-1,3-diphenyl-4,5-dihydro-1H-pyrazole

Refernces

• 1、 Zhu, Jin,Durham, Austin C.,Wang, Yidong,Corcoran, James C.,Zuo, Xiao-Dong,Geib, Steven J.,Wang, Yi-Ming. "Regiocontrolled Coupling of Alkynes and Dipolar Reagents: Iron-Mediated [3 + 2] Cycloadditions Revisited". supporting information. p. 2295 - 2304. Retrieved 2021/05/06.
• 2、 Fan, Zhenwei,Feng, Jiahao,Hou, Yuchen,Rao, Min,Cheng, Jiajia. "Copper-Catalyzed Aerobic Cyclization of β,γ-Unsaturated Hydrazones with Concomitant CC Bond Cleavage". supporting information. p. 7981 - 7985. Retrieved 2020/11/02.