3-(4-fluorophenyl)-5-methyl-1H-pyrazole

Base Information

• Chemical Name: 3-(4-fluorophenyl)-5-methyl-1H-pyrazole
• CAS No.: 475982-42-4
• Molecular Formula: C₁₀H₉FN₂
• Molecular Weight: 176.193
• European Community (EC) Number: 646-557-9
• DSSTox Substance ID: DTXSID80412420
• Nikkaji Number: J3.024.011A
• Wikidata: Q82219769
• Mol file: 475982-42-4.mol

Synonyms:3-(4-fluorophenyl)-5-methyl-1H-pyrazole;475982-42-4;5-(4-Fluorophenyl)-3-methyl-1H-pyrazole;948293-38-7;1H-Pyrazole, 5-(4-fluorophenyl)-3-methyl-;SCHEMBL2360295;DTXSID80412420;ZKAGCTBURDRJKH-UHFFFAOYSA-N;AKOS006222524;AKOS022342144;CS-0236680;EN300-1722592;A827278;Z667925518

Chemical Property of 3-(4-fluorophenyl)-5-methyl-1H-pyrazole

Chemical Property:

• Boiling Point: 330.1±27.0 °C(Predicted)
• PKA: 13.60±0.10(Predicted)
• PSA: 28.68000
• Density: 1.200±0.06 g/cm3(Predicted)
• LogP: 2.52420
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.07497646
• Heavy Atom Count: 13
• Complexity: 166

Purity/Quality:

97% ^*data from raw suppliers

3-(4-Fluorophenyl)-5-methyl-1H-pyrazole 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=NN1)C2=CC=C(C=C2)F

Technology Process of 3-(4-fluorophenyl)-5-methyl-1H-pyrazole

There total 9 articles about 3-(4-fluorophenyl)-5-methyl-1H-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: 99.0%

4-(4-fluorophenyl)but-3-en-2-one (65300-29-0,1611-38-7) → 3-(4-fluorophenyl)-5-methyl-1H-pyrazole (475982-42-4,948293-38-7)

Guidance literature:

With tetrabutylammomium bromide; toluene-4-sulfonic acid hydrazide; sodium hydroxide; In water; at 80 ℃; for 10h; Air atmosphere;

DOI:10.1016/j.tet.2011.09.074

Reference yield: 91.0%

→ 3-(4-fluorophenyl)-5-methyl-1H-pyrazole (475982-42-4,948293-38-7)

Guidance literature:

With toluene-4-sulfonic acid hydrazide; In acetonitrile; at 50 ℃; for 3h;

Reference yield: 89.0%

C17H17FN2O2S → 3-(4-fluorophenyl)-5-methyl-1H-pyrazole (475982-42-4,948293-38-7)

Guidance literature:

With sodium hydroxide; at 100 ℃; for 4h; Microwave irradiation; Inert atmosphere;

DOI:10.1002/ejoc.202000066

upstream raw materials:

4-(4-fluorophenyl)but-3-en-2-one

4-fluorobenzaldehyde

4-fluoro-1-iodobenzene

p-fluorobenzoylacetone