3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
• CAS No.: 859155-87-6
• Molecular Formula: C₁₀H₇FN₂O₂
• Molecular Weight: 206.176
• Hs Code.: 2933199090
• European Community (EC) Number: 854-597-5
• DSSTox Substance ID: DTXSID40360175
• Wikidata: Q82141782
• Mol file: 859155-87-6.mol

Synonyms:859155-87-6;3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid;5-(2-Fluoro-phenyl)-2H-pyrazole-3-carboxylic acid;5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid;5-(2-fluorophenyl)-2h-pyrazole-3-carboxylic acid;MFCD04322557;SCHEMBL71193;SCHEMBL14152739;DTXSID40360175;DAFWBGVQDOZAQL-UHFFFAOYSA-N;BBL037241;STK347688;AKOS000145734;AKOS000268817;AB20816;CCG-311886;AM804429;AS-42582;CS-0037671;FT-0678694;EN300-92752;W13570;A863391;SR-01000366938;3-(2-fluorophenyl)-1h-pyrazole-5-carb oxylic acid;5-(2-fluoro-phenyl)-1H-pyrazole-3-carboxylic acid;SR-01000366938-1;5-(2-Fluoro-phenyl)-2 H -pyrazole-3-carboxylic acid;5-(2-fluoro-phenyl)-2 h-pyrazole-3-carboxylic acid;F2130-0111;F2135-0684;Z1695669991;5-(2-Fluorophenyl)-1H-pyrazole-3-carboxylic acid, AldrichCPR

Chemical Property of 3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 4.38E-10mmHg at 25°C
• Refractive Index: 1.62
• Boiling Point: 481.6°C at 760 mmHg
• Flash Point: 245.1°C
• PSA: 65.98000
• Density: 1.441g/cm³
• LogP: 1.91400
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 206.04915563
• Heavy Atom Count: 15
• Complexity: 250

Purity/Quality:

97% ^*data from raw suppliers

3-(2-Fluorophenyl)-1H-pyrazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=NNC(=C2)C(=O)O)F
• Uses: 3-(2-Fluorophenyl)-1H-pyrazole-5-carboxylic Acid acts as a useful reagent in the discovery of 3-aryl-5-acylpiperazinyl-pyrazoles as antagonists to the NK3 receptor.

Technology Process of 3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid

There total 4 articles about 3-(2-fluorophenyl)-1H-pyrazole-5-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: 77.0%

ethyl 5-(2-fluorophenyl)-1H-pyrazole-3-carboxylate (1326810-58-5) → 5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid (1422394-17-9,859155-87-6)

Guidance literature:

With water; for 8h; Alkaline conditions;

DOI:10.3390/molecules23082002

Reference yield:

2'-Fluoroacetophenone (445-27-2) → 5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid (1422394-17-9,859155-87-6)

Guidance literature:

Multi-step reaction with 3 steps

1.1: lithium hexamethyldisilazane / 0.5 h / 0 °C

1.2: 20 °C

2.1: hydrazine hydrate / ethanol / 2 h

3.1: water / 8 h / Alkaline conditions

With water; hydrazine hydrate; lithium hexamethyldisilazane; In ethanol;

DOI:10.3390/molecules23082002

Reference yield:

ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate (741286-80-6) → 5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid (1422394-17-9,859155-87-6)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrazine hydrate / ethanol / 2 h

2: water / 8 h / Alkaline conditions

With water; hydrazine hydrate; In ethanol;

DOI:10.3390/molecules23082002

upstream raw materials:

2'-Fluoroacetophenone

ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate

ethyl 5-(2-fluorophenyl)-1H-pyrazole-3-carboxylate

Downstream raw materials:

3'-dimethylamino-biphenyl-4-carboxylic acid {2-[4-(2-chloro-phenoxy)-piperidin-1-yl]-2-oxo-ethyl}-amide

5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid {2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxo-ethyl}amide

5-(2-fluoro-phenyl)-1H-pyrazole-3-carboxylic acid {2-oxo-2-[4-(3-trifluoromethylphenoxy)piperidin-1-yl]ethyl}amide

5-(2-fluorophenyl)isoxazole-3-carboxylic acid {2-[4-(2-chlorophenylamino)piperidin-1-yl]-2-oxoethyl}amide