3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

Base Information

• Chemical Name: 3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole
• CAS No.: 851776-28-8
• Molecular Formula: C₇H₈N₆
• Molecular Weight: 176.181
• European Community (EC) Number: 635-505-0
• UNII: 4U62D8JYIQ
• Nikkaji Number: J3.329.284H
• Wikidata: Q27086679
• Pharos Ligand ID: R9YQ2HA44QV1
• Metabolomics Workbench ID: 149594
• ChEMBL ID: CHEMBL456145
• Mol file: 851776-28-8.mol

Synonyms:3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopentapyrazole;MK 0354;MK-0354;MK0354

Chemical Property of 3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

Chemical Property:

• Boiling Point: 535.3±60.0 °C(Predicted)
• PKA: 16.46±0.20(Predicted)
• PSA: 83.14000
• Density: 1.554±0.06 g/cm3(Predicted)
• LogP: 0.07850
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 176.08104428
• Heavy Atom Count: 13
• Complexity: 197

Purity/Quality:

97% ^*data from raw suppliers

MK-0354 >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C1)NN=C2C3=NNN=N3

Technology Process of 3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

There total 8 articles about 3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]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: 90.0%

C14H14N6 (913733-30-9) + C14H14N6 (913733-29-6) → 1,4,5,6-tetrahydro-3-(1H-tetrazol-5-yl)cyclopenta[c]pyrazole (851776-28-8)

Guidance literature:

With hydrogen; palladium; In ethanol; water; at 60 ℃; for 18h; under 4395.87 Torr; Product distribution / selectivity;

Reference yield: 85.0%

1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbonitrile (851776-29-9) → 1,4,5,6-tetrahydro-3-(1H-tetrazol-5-yl)cyclopenta[c]pyrazole (851776-28-8)

Guidance literature:

With sodium azide; zinc dibromide; In water; isopropyl alcohol; at 75 ℃; for 7.5h;

DOI:10.1021/op800290t

Reference yield: 81.0%

cyclopentanone (120-92-3) + sodium ethyl tetrazolate-5-carboxylate → 1,4,5,6-tetrahydro-3-(1H-tetrazol-5-yl)cyclopenta[c]pyrazole (851776-28-8)

Guidance literature:

cyclopentanone; sodium ethyl tetrazolate-5-carboxylate; With potassium tert-butylate; In N,N-dimethyl-formamide; at -10 - 0 ℃; for 3h;

With hydrogenchloride; hydrazine; In water; N,N-dimethyl-formamide; at 5 - 20 ℃; pH=3; Product distribution / selectivity;

upstream raw materials:

cyclopentanone

1-benzyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydro-cyclopentapyrazole

1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbonitrile

C₁₄H₁₄N₆

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