1-Phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 1-Phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid
• CAS No.: 96197-36-3
• Molecular Formula: C₁₃H₁₂N₂O₂
• Molecular Weight: 228.25
• Hs Code.: 2933990090
• European Community (EC) Number: 825-156-4
• ChEMBL ID: CHEMBL4126440
• DSSTox Substance ID: DTXSID60585409
• Wikidata: Q82477369
• Mol file: 96197-36-3.mol

Synonyms:96197-36-3;1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid;1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid;1-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylic acid;MFCD08444490;1-PHENYL-1,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXYLICACID;CHEMBL4126440;SCHEMBL20604173;DTXSID60585409;AKOS009102339;NS-02903;CS-0242969;EN300-25737;G54984;Z217165580

Chemical Property of 1-Phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.689
• Boiling Point: 428.9°Cat760mmHg
• Flash Point: 213.2°C
• PSA: 55.12000
• Density: 1.37g/cm³
• LogP: 2.05920
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 228.089877630
• Heavy Atom Count: 17
• Complexity: 302

Purity/Quality:

98%Min ^*data from raw suppliers

1-Phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C1)N(N=C2C(=O)O)C3=CC=CC=C3

Technology Process of 1-Phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

There total 6 articles about 1-Phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid 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:

aniline (62-53-3) → 1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid (96197-36-3)

Guidance literature:

Multi-step reaction with 3 steps

1.1: hydrogenchloride; sodium nitrite / ethanol; water / -5 - 5 °C

1.2: 4 h / -5 °C

2.1: triethylamine / chloroform / 12 h / 20 °C

3.1: sodium hydroxide / ethanol; water / 2 h / Reflux

With hydrogenchloride; triethylamine; sodium hydroxide; sodium nitrite; In ethanol; chloroform; water;

DOI:10.1021/acs.jmedchem.9b01252

Reference yield:

1-phenyl-1,4,5,6-tetrahydro-cyclopentapyrazole-3-carboxylic acid ethyl ester (97377-96-3) → 1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid (96197-36-3)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 2h; Reflux;

DOI:10.1021/acs.jmedchem.9b01252

Reference yield:

ethyl (phenylhydrazono)chloroacetate (28663-68-5) → 1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid (96197-36-3)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / chloroform / 12 h / 20 °C

2: sodium hydroxide / ethanol; water / 2 h / Reflux

With triethylamine; sodium hydroxide; In ethanol; chloroform; water;

DOI:10.1021/acs.jmedchem.9b01252

upstream raw materials:

oxo-(2-oxo-cyclopentyl)-acetic acid ethyl ester

phenylhydrazine

cyclopentanone

aniline

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