3,5-Dimethyl-1-phenyl-1H-pyrazole

Base Information

• Chemical Name: 3,5-Dimethyl-1-phenyl-1H-pyrazole
• CAS No.: 1131-16-4
• Deprecated CAS: 102129-36-2
• Molecular Formula: C11H12N2
• Molecular Weight: 172.23
• Hs Code.: 29331990
• European Community (EC) Number: 214-462-8
• UNII: 0SB52BXX7M
• DSSTox Substance ID: DTXSID9061546
• Nikkaji Number: J46.121K
• Wikidata: Q27237192
• Mol file: 1131-16-4.mol

Synonyms:3,5-Dimethyl-1-phenylpyrazole;1131-16-4;3,5-Dimethyl-1-phenyl-1H-pyrazole;1H-Pyrazole, 3,5-dimethyl-1-phenyl-;Dimethylphenylpyrazole;Phenyldimethylpyrazole;1H-Pyrazole,3,5-dimethyl-1-phenyl-;Pyrazole, dimethylphenyl-;UNII-0SB52BXX7M;0SB52BXX7M;1,3-dimethyl-5-phenylpyrazole;EINECS 214-462-8;Enamine_001158;Cambridge id 5118886;SCHEMBL964125;1-phenyl-3,5-dimethylpyrazole;DTXSID9061546;HMS1397E14;1-Phenyl-3,5-dimethyl-1H-pyrazole;BBL010616;MFCD00020728;STK085560;AKOS000307991;AM85483;AS-5199;3,5-Dimethyl-1-phenyl-1H-pyrazole #;NCGC00334027-01;LS-128486;CS-0152735;D2834;FT-0614658;EN300-31232;H10417;AB01329175-02;Q27237192;Z50145860

Chemical Property of 3,5-Dimethyl-1-phenyl-1H-pyrazole

Chemical Property:

• Appearance/Colour: Clear orange liquid
• Vapor Pressure: 0.0101mmHg at 25°C
• Melting Point: 144-145°C
• Refractive Index: 1.57-1.573
• Boiling Point: 272.5 °C at 760 mmHg
• PKA: 1.78±0.10(Predicted)
• Flash Point: 118.6 °C
• PSA: 17.82000
• Density: 1.03 g/cm³
• LogP: 2.48910
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 172.100048391
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,5-Dimethyl-1-phenyl-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=NN1C2=CC=CC=C2)C
• Uses: 3,5-Dimethyl-1-phenyl-1H-pyrazole is a reactant used in the synthesis of hedgehog enzyme inhibitors SANT-1 and GANT-61 as anticancer agents.

Technology Process of 3,5-Dimethyl-1-phenyl-1H-pyrazole

There total 59 articles about 3,5-Dimethyl-1-phenyl-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: 99.0%

phenylhydrazine (100-63-0) + acetylacetone (123-54-6,81235-32-7) → 3,5-dimethyl-1-phenyl-1H-pyrazole (1131-16-4)

Guidance literature:

In neat (no solvent); at 120 ℃; for 0.0833333h; Microwave irradiation;

DOI:10.1016/j.tetlet.2013.01.029

Reference yield: 98.0%

3-phenyl-carbazic acid + acetylacetone (123-54-6,81235-32-7) → 3,5-dimethyl-1-phenyl-1H-pyrazole (1131-16-4)

Guidance literature:

In neat (no solvent, solid phase); at 70 ℃; for 1h; Solvent; Temperature;

Reference yield: 98.0%

4-bromo-3,5-dimethyl-1-phenyl-1H-pyrazole (51294-75-8) → 3,5-dimethyl-1-phenyl-1H-pyrazole (1131-16-4)

Guidance literature:

With potassium phosphate; deuteromethanol; palladium diacetate; catacxium A; In toluene; at 80 ℃;

DOI:10.1039/c6ob00193a

upstream raw materials:

3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid

4-amino-3-penten-2-one

phenylhydrazine

diethyl ether

Downstream raw materials:

3,5-dimethyl-1H-pyrazole

3,5-dimethyl-1-phenyl-4,5-dihydro-1H-pyrazole

4-bromo-3,5-dimethyl-1-phenyl-1H-pyrazole

3,5-dimethyl-4-nitro-1-phenyl-1H-pyrazole

Refernces

• 1、 Kwak, Se Hun,Gulia, Nurbey,Daugulis, Olafs. "Synthesis of Unsymmetrical 2,6-Diarylanilines by Palladium-Catalyzed C-H Bond Functionalization Methodology". . p. 5844 - 5850. Retrieved 2018.
• 2、 Amoah, Cephas,Obuah, Collins,Ainooson, Michael Kojo,Adokoh, Christian Kwaku,Muller, Alfred. "Synthesis, characterization and antibacterial applications of pyrazolyl-sulfonamides and their palladium complexes". . p. 3716 - 3726. Retrieved 2021.
• 3、 Arora, Garima,Behura, Assirbad,Dhiman, Rohan,Gagandeep, Garima,Gosain, Tannu Priya,Kandi, Shamseer Kulangara,Kidwai, Saqib,Rawat, Diwan S.,Shaliwal, Ravi P.,Singh, Padam,Singh, Ramandeep. "NSC 18725, a Pyrazole Derivative Inhibits Growth of Intracellular Mycobacterium tuberculosis by Induction of Autophagy". . . Retrieved 2020.
• 4、 Polshettiwar, Vivek,Baruwati, Babita,Varma, Rajender S.. "Magnetic nanoparticle-supported glutathione: A conceptually sustainable organocatalyst". . p. 1837 - 1839. Retrieved 2009.
• 5、 Bolotin, Dmitrii S.,Il'in, Mikhail V.,Novikov, Alexander S.,Suslonov, Vitalii V.,Sysoeva, Alexandra A.. "Predicting the catalytic activity of azolium-based halogen bond donors: an experimentally-verified theoretical study". . p. 7611 - 7620. Retrieved 2021/09/22.