5-tert-butyl 1-ethyl 3-(4-(4-methylpiperazin-1-yl)benzamido)pyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate

Base Information

• Chemical Name: 5-tert-butyl 1-ethyl 3-(4-(4-methylpiperazin-1-yl)benzamido)pyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate
• CAS No.: 761443-69-0
• Molecular Formula: C25H34 N6 O5
• Molecular Weight: 498.582
• DSSTox Substance ID: DTXSID60459676
• Wikidata: Q82283504
• Mol file: 761443-69-0.mol

Synonyms:761443-69-0;5-tert-butyl 1-ethyl 3-(4-(4-methylpiperazin-1-yl)benzamido)pyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate;1-ETHYLOXYCARBONYL-3-[4-(4-METHYL-PIPERAZIN-1-YL)-BENZOYLAMINO]-5-BOC-4,6-DIHYDRO-PYRROLO[3,4-C]PYRAZOLE;5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate;SCHEMBL2921535;DTXSID60459676;YLYRHIITRIEACU-UHFFFAOYSA-N;BCP18030;MFCD11053614;5-tert-butyl 1-ethyl 3-{[4-(4-methylpiperazin-1-yl)benzoyl]amino}-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate;AS-37695;CS-0172360;FT-0687653;A915113;1-Ethyloxycarbonyl-3-[4-(4-Methyl-piperazin-1-yl)-benzoylaMino]-5-Boc-4,6-dihydr;3-[[4-(4-Methylpiperazin-1-yl)benzoyl]amino]-1-ethoxycarbonyl-5-BOC-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole;5-(tert-Butyl)1-ethyl3-((4-(4-methylpiperazin-1-yl)benzoyl)imino)-2,3,4,6-tetrahydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate;5-tert-Butyl 1-ethyl 3-[4-(4-methylpiperazin-1-yl)benzamido]-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate;5-tert-butyl1-ethyl3-(4-(4-methylpiperazin-1-yl)benzamido)pyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate

Chemical Property of 5-tert-butyl 1-ethyl 3-(4-(4-methylpiperazin-1-yl)benzamido)pyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate

Chemical Property:

• PSA: 109.24000
• LogP: 3.15630
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 498.25906821
• Heavy Atom Count: 36
• Complexity: 803

Purity/Quality:

97% ^*data from raw suppliers

5-tert-Butyl1-ethyl3-(4-(4-methylpiperazin-1-yl)benzamido)pyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)N1C2=C(CN(C2)C(=O)OC(C)(C)C)C(=N1)NC(=O)C3=CC=C(C=C3)N4CCN(CC4)C

Technology Process of 5-tert-butyl 1-ethyl 3-(4-(4-methylpiperazin-1-yl)benzamido)pyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate

There total 12 articles about 5-tert-butyl 1-ethyl 3-(4-(4-methylpiperazin-1-yl)benzamido)pyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate 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:

3-amino-4,6-dihydro-pyrrolo[3,4-c]pyrazole-1,5-dicarboxylic acid 5-tert-butyl ester 1-ethyl ester (398495-65-3) + 4-(4-methylpiperazin-1-yl)benzoyl chloride dihydrochloride → 5-tert-butyl 1-ethyl 3-{[4-(4-methylpiperazin-1-yl)benzoyl]amino}-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate (761443-69-0)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20 - 40 ℃; for 17h;

DOI:10.1021/jm049076m

Reference yield:

3-amino-4,6-dihydro-pyrrolo[3,4-c]pyrazole-1,5-dicarboxylic acid 5-tert-butyl ester 1-ethyl ester (398495-65-3) + 4-(4-methylpiperazin-1-yI)benzoic acid (354813-15-3,86620-62-4) → 5-tert-butyl 1-ethyl 3-{[4-(4-methylpiperazin-1-yl)benzoyl]amino}-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate (761443-69-0)

Guidance literature:

4-(4-methylpiperazin-1-yI)benzoic acid; With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 25 ℃; Reflux;

3-amino-4,6-dihydro-pyrrolo[3,4-c]pyrazole-1,5-dicarboxylic acid 5-tert-butyl ester 1-ethyl ester; With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; dichloromethane; at 25 ℃; for 26h; Concentration; Cooling with ice;

Reference yield:

4-(4-methylpiperazin-4-ium-1-yl)benzoyl chloride (401495-67-8) + 3-amino-4,6-dihydro-pyrrolo[3,4-c]pyrazole-1,5-dicarboxylic acid 5-tert-butyl ester 1-ethyl ester (398495-65-3) → 5-tert-butyl 1-ethyl 3-{[4-(4-methylpiperazin-1-yl)benzoyl]amino}-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate (761443-69-0)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 22 ℃; for 16h;

DOI:10.1021/jm060897w

upstream raw materials:

3-amino-4,6-dihydro-pyrrolo[3,4-c]pyrazole-1,5-dicarboxylic acid 5-tert-butyl ester 1-ethyl ester

4-(4-methylpiperazin-4-ium-1-yl)benzoyl chloride

3-amino-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester

[tert-butoxycarbonyl-(2-cyanoethyl)amino]acetic acid methyl ester

Downstream raw materials:

3-[4-(N-methylpiperazin-1-yl)benzamido]-1-ethoxycarbonyl-4,6-dihydropyrrolo[3,4-c]pyrazole

ethyl 5-(2,6-diethylphenylcarbamoyl)-3-[4-(4-methylpiperazin-1-yl)benzoylamino]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-1-carboxylate

5-[(2R)-2-hydroxy-2-phenylethanoyl]-3-{[4-(4-methylpiperazin-1-yl)benzoyl]amino}-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxylate

3-[4-(4-methyl-piperazin-1-yl)-benzoylamino]-5-(2-phenyl-propionyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-1-carboxylic acid ethyl ester

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