4-isothiocyanato-1-methyl-1H-pyrazole

Base Information

• Chemical Name: 4-isothiocyanato-1-methyl-1H-pyrazole
• CAS No.: 1001500-53-3
• Molecular Formula: C5H5N3S
• Molecular Weight: 139.18
• DSSTox Substance ID: DTXSID301285569
• Mol file: 1001500-53-3.mol

Synonyms:4-isothiocyanato-1-methyl-1H-pyrazole;1001500-53-3;4-isothiocyanato-1-methylpyrazole;SCHEMBL1784725;DTXSID301285569;BQB50053;MFCD04969718;STK349592;AKOS000309853;EN300-719439

Chemical Property of 4-isothiocyanato-1-methyl-1H-pyrazole

Chemical Property:

• PSA: 62.27000
• LogP: 1.15440
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 139.02041835
• Heavy Atom Count: 9
• Complexity: 141

Purity/Quality:

99% ^*data from raw suppliers

4-Isothiocyanato-1-methyl-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(C=N1)N=C=S

Technology Process of 4-isothiocyanato-1-methyl-1H-pyrazole

There total 3 articles about 4-isothiocyanato-1-methyl-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: 70.0%

→ 4-isothiocyanato-1-methyl-1H-pyrazole (1001500-53-3)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 ℃; for 0.5h;

Reference yield:

thiophosgene (463-71-8) + 1-methyl-4-aminopyrazole (69843-13-6) → 4-isothiocyanato-1-methyl-1H-pyrazole (1001500-53-3)

Guidance literature:

With pyridine; at 0 ℃;

Reference yield:

1-methyl-1H-pyrazol-4-amine monohydrochloride (127107-23-7,1063734-49-5) + 1,1'-Thiocarbonyldiimidazole (6160-65-2) → 4-isothiocyanato-1-methyl-1H-pyrazole (1001500-53-3)

Guidance literature:

1,1'-Thiocarbonyldiimidazole; With pyridine; at 0 ℃; for 0.166667h; Inert atmosphere;

1-methyl-1H-pyrazol-4-amine monohydrochloride; at 0 - 20 ℃;

DOI:10.1021/acsmedchemlett.1c00094

upstream raw materials:

thiophosgene

1-methyl-4-aminopyrazole

1-methyl-1H-pyrazol-4-amine monohydrochloride

1,1'-Thiocarbonyldiimidazole

Refernces

• 1、 ?ink, Roman,Sosi?, Izidor,?ivec, Matej,Fernandez-Menendez, Raquel,Turk, Samo,Pajk, Stane,Alvarez-Gomez, Daniel,Lopez-Roman, Eva Maria,Gonzales-Cortez, Carolina,Rullas-Triconado, Joaquin,Angulo-Barturen, Inigo,Barros, David,Ballell-Pages, Lluís,Young, Robert J.,Encinas, Lourdes,Gobec, Stanislav. "Design, synthesis, and evaluation of new thiadiazole-based direct inhibitors of enoyl acyl carrier protein reductase (InhA) for the treatment of tuberculosis". . p. 613 - 624. Retrieved 2015.
• 2、 -. "AMINOPYRAZOLE TRIAZOLOTHIADIAZOLE INHIBITORS OF C-MET PROTEIN KINASE". Page/Page column 26. . Retrieved 2010/12/26.