1,4,5,6-Tetrahydro-3-phenylcyclopentapyrazole

Base Information

• Chemical Name: 1,4,5,6-Tetrahydro-3-phenylcyclopentapyrazole
• CAS No.: 28749-00-0
• Molecular Formula: C12H12 N2
• Molecular Weight: 184.241
• Hs Code.: 2933990090
• European Community (EC) Number: 249-196-1
• DSSTox Substance ID: DTXSID30182929
• Nikkaji Number: J286.449E,J3.653.989E
• Wikidata: Q83053653
• ChEMBL ID: CHEMBL1536681
• Mol file: 28749-00-0.mol

Synonyms:1,4,5,6-Tetrahydro-3-phenylcyclopentapyrazole;3-phenyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole;28749-00-0;3-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole;SMR000040573;MLS000038915;94784-42-6;EINECS 249-196-1;SCHEMBL646266;cid_120035;CHEMBL1536681;BDBM42622;DTXSID30182929;3-phenyl-4,5-trimethylenepyrazole;HMS2174C24;STK709489;AKOS005522746;AKOS030592429;J3.653.989E;SR-01000479613;SR-01000479613-1;3-PHENYL-2H,4H,5H,6H-CYCLOPENTA[C]PYRAZOLE;F0915-7316;Z2574928612

Chemical Property of 1,4,5,6-Tetrahydro-3-phenylcyclopentapyrazole

Chemical Property:

• Vapor Pressure: 1.17E-06mmHg at 25°C
• Boiling Point: 413.2°C at 760 mmHg
• Flash Point: 198.4°C
• PSA: 28.68000
• Density: 1.185g/cm³
• LogP: 2.56540
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 184.100048391
• Heavy Atom Count: 14
• Complexity: 199

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C1)NN=C2C3=CC=CC=C3

Technology Process of 1,4,5,6-Tetrahydro-3-phenylcyclopentapyrazole

There total 16 articles about 1,4,5,6-Tetrahydro-3-phenylcyclopentapyrazole 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: 82.0%

Phenyl-{[1-phenyl-1-(2-pyrrolidin-1-yl-cyclopent-1-enyl)-meth-(E)-ylidene]-hydrazono}-acetic acid (97130-05-7) → benzaldehyde (100-52-7) + 3-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole (28749-00-0)

Guidance literature:

In benzene; for 0.75h; Heating;

DOI:10.1016/S0040-4020(01)96420-8

Reference yield: 82.0%

benzaldehyde (100-52-7) + cyanoacetic acid cyclopentylidene hydrazide (4980-23-8) → 3-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole (28749-00-0)

Guidance literature:

With sodium acetate; acetic acid; for 3h; Heating;

Reference yield: 72.0%

1-pyrrolidinocyclopent-1-ene (7148-07-4) + 5-methyl-2-phenyl-1,3,4-oxadiazin-6-one (95793-09-2) → 3-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole (28749-00-0)

Guidance literature:

In benzene; 85 deg C 20 min then cooling to r.t.;

DOI:10.1016/S0040-4020(01)96420-8

upstream raw materials:

2-(α-amino-benzylidene)-cyclopentanone

semicarbazide hydrochloride

2-(α-aminobenzylidene)cyclopentanone

2-Benzoyl-cyclopentan-1-on-exo-semicarbazon

Downstream raw materials:

C₁₈H₁₇N₃O₂S

C₁₆H₁₃N₃O₂S

CH(C₁₂H₁₁N₂)3

Refernces

• 1、 Atobe, Masakazu,Naganuma, Kenji,Kawanishi, Masashi,Morimoto, Akifumi,Kasahara, Ken-Ichi,Ohashi, Shigeki,Suzuki, Hiroko,Hayashi, Takahiko,Miyoshi, Shiro. "Discovery of 2-(1H-indazol-1-yl)-thiazole derivatives as selective EP 1 receptor antagonists for treatment of overactive bladder by core structure replacement". . p. 1327 - 1333. Retrieved 2014/03/21.
• 2、 Padwa, Albert,Eisenbarth, Philipp. "Diels-alder cycloadditions of 1,3,4,-oxadiazin-6-ones with electron rich pi systems". . p. 283 - 296. Retrieved 2007/10/02.