4-Bromo-5-methyl-2,4-dihydro-3h-pyrazol-3-one

Base Information

• Chemical Name: 4-Bromo-5-methyl-2,4-dihydro-3h-pyrazol-3-one
• CAS No.: 51395-52-9
• Molecular Formula: C4H5BrN2O
• Molecular Weight: 176.9993
• European Community (EC) Number: 826-738-0
• NSC Number: 109902
• DSSTox Substance ID: DTXSID90296556
• Nikkaji Number: J40.199D
• ChEMBL ID: CHEMBL1723373
• Mol file: 51395-52-9.mol

Synonyms:51395-52-9;4-Bromo-3-methyl-1H-pyrazol-5(4H)-one;4-bromo-5-methyl-2,4-dihydro-3h-pyrazol-3-one;4-bromo-3-methyl-1,4-dihydropyrazol-5-one;MLS002704194;NSC109902;CHEMBL1723373;DTXSID90296556;BCA39552;MFCD16620159;STL301326;AKOS022103898;NSC-109902;DS-14220;SMR001570900;CS-0060060;W18036

Chemical Property of 4-Bromo-5-methyl-2,4-dihydro-3h-pyrazol-3-one

Chemical Property:

• Density: 2.04g/cm³
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 175.95853
• Heavy Atom Count: 8
• Complexity: 154

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NNC(=O)C1Br

Technology Process of 4-Bromo-5-methyl-2,4-dihydro-3h-pyrazol-3-one

There total 2 articles about 4-Bromo-5-methyl-2,4-dihydro-3h-pyrazol-3-one 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: 95.0%

3-methyl-2-pyrazoline-5-one (108-26-9) → 4-bromo-3-methyl-<1H>-pyrazolin-5-one (51395-52-9)

Guidance literature:

With N-Bromosuccinimide; In chloroform; for 2h; Heating;

Reference yield: 86.0%

5-hydroxy-3-methylpyrazole (132712-71-1,4344-87-0,145091-87-8) → 4-bromo-3-methyl-<1H>-pyrazolin-5-one (51395-52-9)

Guidance literature:

With bromomalononitrile; In N,N-dimethyl-formamide; at 20 ℃; for 0.416667h; Reagent/catalyst;

DOI:10.1039/c3ra46687f

Reference yield: 95.0%

4-bromo-3-methyl-<1H>-pyrazolin-5-one (51395-52-9) + 5-Methyl-4-phenylamino-4H-[1,2,4]triazole-3-thiol (96134-11-1) → 5-Methyl-4-(5-methyl-4-phenylamino-4H-[1,2,4]triazol-3-ylsulfanyl)-2,4-dihydro-pyrazol-3-one (155776-15-1)

Guidance literature:

With pyridine; In ethanol; Heating;

upstream raw materials:

3-methyl-2-pyrazoline-5-one

5-hydroxy-3-methylpyrazole

Downstream raw materials:

5-Methyl-4-(5-methyl-4-phenylamino-4H-[1,2,4]triazol-3-ylsulfanyl)-2,4-dihydro-pyrazol-3-one

4-[5-(2-Hydroxy-phenyl)-4-phenylamino-4H-[1,2,4]triazol-3-ylsulfanyl]-5-methyl-2,4-dihydro-pyrazol-3-one

4-[5-(4-Chloro-phenylsulfanylmethyl)-4-phenylamino-4H-[1,2,4]triazol-3-ylsulfanyl]-5-methyl-2,4-dihydro-pyrazol-3-one

3-(4-Chloro-phenyl)-8-methyl-6,8a-dihydro-pyrazolo[3,4-e][1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

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