N-{4-[(4-benzylpiperazin-1-yl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}-3-fluorobenzamide

Base Information

• Chemical Name: N-{4-[(4-benzylpiperazin-1-yl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}-3-fluorobenzamide
• CAS No.: 6253-21-0
• Molecular Formula: C28H26FN5O2
• Molecular Weight: 483.5367
• DSSTox Substance ID: DTXSID50387530
• Wikidata: Q82181828
• Mol file: 6253-21-0.mol

Synonyms:STK075148;6253-21-0;N-{4-[(4-benzylpiperazin-1-yl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}-3-fluorobenzamide;CBMicro_010638;Oprea1_844641;DTXSID50387530;SMSF0019138;AKOS005391230;CB13977;BIM-0010873.P001;SR-01000462439;SR-01000462439-1

Chemical Property of N-{4-[(4-benzylpiperazin-1-yl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}-3-fluorobenzamide

Chemical Property:

• Vapor Pressure: 1.35E-14mmHg at 25°C
• Boiling Point: 605.2°Cat760mmHg
• Flash Point: 319.8°C
• Density: 1.27g/cm³
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 483.20705325
• Heavy Atom Count: 36
• Complexity: 734

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=C(N(N=C3)C4=CC=CC=C4)NC(=O)C5=CC(=CC=C5)F

Technology Process of N-{4-[(4-benzylpiperazin-1-yl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}-3-fluorobenzamide

There total 13 articles about N-{4-[(4-benzylpiperazin-1-yl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}-3-fluorobenzamide 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: 95.3%

(1R,2S,6S,7S)-4,10-Dioxa-tricyclo[5.2.1.02,6]dec-8-en-3-one (51112-82-4,51154-99-5,68974-11-8,72150-22-2,82337-03-9,98717-61-4,104485-85-0) → 3α-hydroxymethyl-7α-oxabicyclo[2.2.1]heptane-2α-carboxylic acid lactone (6253-21-0,51155-03-4,70145-01-6,82337-04-0,93922-17-9,93922-18-0,94323-72-5,94903-76-1,142507-58-2)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol;

Reference yield: 94.0%

(exo,exo)-7-oxabicyclo[2.2.1]-heptane-2,3-dimethanol (55423-53-5) → (3aα,4α,7α,7aα)-1-hydroxyhexahydro-4,7-epoxyisobenzofuran (70120-28-4,70145-02-7,74868-28-3,96444-25-6,98717-62-5,98717-69-2,98717-70-5,98717-94-3,98717-99-8,98718-05-9,98718-12-8,98718-14-0,98718-15-1) + 3α-hydroxymethyl-7α-oxabicyclo[2.2.1]heptane-2α-carboxylic acid lactone (6253-21-0,51155-03-4,70145-01-6,82337-04-0,93922-17-9,93922-18-0,94323-72-5,94903-76-1,142507-58-2)

Guidance literature:

With 1,4-dihydronicotinamide adenine dinucleotide; horse liver alcohol dehydrogenase; phosphate buffer pH 7.8; Ru(1,10-phenanthroline-5,6-dione)3 perchlorate; oxygen; catalase; for 76h; Ambient temperature; electrolysis;

DOI:10.1002/jlac.199719971117

Reference yield: 91.0%

cis-endo-2,3-Bis(hydroxymethyl)-7-oxabicyclo<2.2.1>heptane (68940-53-4) → endo-hexahydro-4,7-epoxyisobenzofuran-1(3H)-one (6253-21-0,51155-03-4,70145-01-6,82337-04-0,93922-17-9,93922-18-0,94323-72-5,94903-76-1,142507-58-2)

Guidance literature:

With Celite; silver carbonate; In benzene; for 16h; Heating;

upstream raw materials:

endothall anhydride

(exo)hexahydro-4,7-epoxyisobenzofuran-1,3-dione

cis-endo-2,3-Bis(hydroxymethyl)-7-oxabicyclo<2.2.1>heptane

7-oxabicyclo<2.2.1>heptane-2α,3α-dicarboxylic acid anhydride

Downstream raw materials:

[3aS-(3aα,4α,7α,7aα)]-Octahydro-1-benzyloxy-4,7-epoxyisobenzofuran

(1R,2R,6R,7S)-3-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-4,10-dioxa-tricyclo[5.2.1.0^2,6]decane

(1S,2S,6S,7R)-3-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-4,10-dioxa-tricyclo[5.2.1.0^2,6]decane

methyl (5Z)-7-(3-endo-(benzenesulfonylamino)-7-oxabicyclo<2.2.1>heptan-2-exo-yl)hept-5-enoate