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

Base Information

• Chemical Name: 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-
• CAS No.: 2749-59-9
• Molecular Formula: C5H8N2O
• Molecular Weight: 112.131
• Hs Code.: 2933199090
• European Community (EC) Number: 220-389-2
• NSC Number: 304
• DSSTox Substance ID: DTXSID4074641
• Nikkaji Number: J25.258A
• Wikidata: Q72471795
• Mol file: 2749-59-9.mol

Synonyms:2749-59-9;1,3-dimethyl-1H-pyrazol-5(4H)-one;3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-;2,5-dimethyl-4H-pyrazol-3-one;1,3-dimethyl-4,5-dihydro-1H-pyrazol-5-one;1,3-Dimethylpyrazol-5(4H)-one;2,4-DIHYDRO-2,5-DIMETHYL-3H-PYRAZOL-3-ONE;2,5-Dimethyl-2,4-dihydro-3H-pyrazol-3-one;1,3-Dimethyl-5-pyrazolinone;MFCD00067008;2-Pyrazolin-5-one, 1,3-dimethyl-;NSC304;DTXSID4074641;2-Pyrazolin-5-one,3-dimethyl-;NSC 304;NSC-304;EINECS 220-389-2;STK367178;2,5dimethyl-2,4-dihydropyrazol-3one;AKOS005202679;AKOS025243230;CS-W013658;PS-4440;2,5-dimethyl-2,4-dihydropyrazol-3-one;SY030288;3H-Pyrazol-3-one,4-dihydro-2,5-dimethyl-;BB 0257793;D2031;FT-0606693;EN300-52927;2,5-di-methyl-2,4-dihydro-2h-pyrazol-3-one;F10825;2,5-Dimethyl-2,4-dihydro-3H-pyrazol-3-one #;W-107110;Z50146885

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

Chemical Property:

• Appearance/Colour: Light beige solid
• Vapor Pressure: 2.73mmHg at 25°C
• Melting Point: 117 °C
• Refractive Index: 1.489
• Boiling Point: 151.7 °C at 760 mmHg
• PKA: 2.93±0.50(Predicted)
• Flash Point: 45.5 °C
• PSA: 32.67000
• Density: 1.17 g/cm³
• LogP: -0.40210
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly, Sonicated), Met
• Water Solubility.: almost transparency
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 112.063662883
• Heavy Atom Count: 8
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

1,3-Dimethyl-5-pyrazolone ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=O)C1)C
• Uses: 1,3-Dimethyl-5-pyrazolone (cas# 2749-59-9) is a compound useful in organic synthesis.

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

There total 13 articles about 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl- 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: 100.0%

ethyl acetoacetate (141-97-9) + methylhydrazine (60-34-4) → 1,3-dimethyl-5-pyrazolone (2749-59-9)

Guidance literature:

DOI:10.1016/j.bmcl.2005.03.082

Reference yield: 100.0%

methyldiazene (22038-72-8,26981-93-1,51943-20-5) + ethyl acetoacetate (141-97-9) → 1,3-dimethyl-5-pyrazolone (2749-59-9)

Guidance literature:

In ethanol; at 0 - 78 ℃; for 2h; Solvent; Temperature;

Reference yield: 98.5%

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + methylhydrazine (60-34-4) → 1,3-dimethyl-5-pyrazolone (2749-59-9)

Guidance literature:

4-methyleneoxetan-2-one; With ammonium hydroxide; at 10 ℃; for 0.5h;

methylhydrazine; In water; at 50 ℃; for 2.5h;

With hydrogenchloride; In water; for 1.5h; pH=4;

upstream raw materials:

ethyl 3-aminobut-2-enoate

methylhydrazine

(Z)-3-pyrrolidin-1-yl-but-2-enoic acid ethyl ester

3-phenylaminobut-2-enoic acid ethyl ester

Downstream raw materials:

1,3,4-trimethylpyrano[2,3-c]pyrazol-6-one

(4-Fluoro-phenyl)-(5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)-methanone

4-acetyl-1,3-dimethylpyrazolone

(5-Hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)-(4-trifluoromethyl-phenyl)-methanone

Refernces

• 1、 Azzouzi, Saida,El Messaoudi, Malika,Esseffar, M'hamed,Jalal, Rachid,Cano, Felix H.,Del Carmen Apreda-Rojas, Maria,Domingo, Luis R.. "High chemoselectivity of C=S dipolarophile in 1,3-dipolar cycloaddition of nitrilimines and 1,2,4-triazepin-5-one derivatives: Experimental, theoretical and X-ray study". . p. 522 - 528. Retrieved 2005.
• 2、 Chen, Min,Li, Guohua,Lu, Aimin,Qiu, Lingling,Wang, An,Wang, Xiaobin,Xue, Wei,Yang, Chunlong. "Expedient discovery for novel antifungal leads targeting succinate dehydrogenase: Pyrazole-4-formylhydrazide derivatives bearing a diphenyl ether fragment". . p. 14426 - 14437. Retrieved 2020/12/22.