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

Base Information

• Chemical Name: methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
• CAS No.: 192701-91-0
• Molecular Formula: C11H9FN2O2
• Molecular Weight: 220.203
• DSSTox Substance ID: DTXSID901223103
• Mol file: 192701-91-0.mol

Synonyms:methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;192701-91-0;methyl 5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate;5-(4-Fluoro-phenyl)-1H-pyrazole-3-carboxylic acid methyl ester;SCHEMBL2524441;SCHEMBL8366709;DTXSID901223103;MFCD12196086;STK312190;AKOS000112478;AKOS000309898;SB75116;EN300-229519;methyl5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate;F2130-0121;5-(4-Fluorophenyl)-1H-pyrazole-3-carboxylic acid methyl ester;1H-Pyrazole-3-carboxylic acid, 5-(4-fluorophenyl)-, methyl ester;5-(4-fluoro-phenyl)-1 h-pyrazole-3-carboxylic acid methyl ester

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

Chemical Property:

• PSA: 54.98000
• LogP: 2.00240
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 220.06480570
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

NLT 98% ^*data from raw suppliers

methyl5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=NN1)C2=CC=C(C=C2)F

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

There total 8 articles about methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate 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: 74.0%

(E)-methyl 2-diazo-4-(4-fluorophenyl)but-3-enoate (1487425-98-8) → methyl 5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate (192701-91-0)

Guidance literature:

With α,α,α-trifluorotoluene; for 0.166667h; Reflux;

DOI:10.1055/s-0040-1707111

Reference yield:

methyl 4-(4-fluorophenyl)-2,4-diketobutyrate (39757-34-1) → methyl 5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate (192701-91-0)

Guidance literature:

With hydrazine hydrate; acetic acid; for 1h; Reflux;

DOI:10.1016/j.bmcl.2012.10.099

Reference yield:

4-fluorobenzaldehyde (459-57-4) → methyl 5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate (192701-91-0)

Guidance literature:

Multi-step reaction with 4 steps

1: potassium tert-butylate / tetrahydrofuran / 12 h

2: caesium carbonate / acetone / 3 h / 80 °C

3: 1,8-diazabicyclo[5.4.0]undec-7-ene; 4-acetamidobenzenesulfonyl azide / acetonitrile / 12 h / Inert atmosphere

4: α,α,α-trifluorotoluene / 0.17 h / Reflux

With α,α,α-trifluorotoluene; 4-acetamidobenzenesulfonyl azide; potassium tert-butylate; caesium carbonate; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; acetone; acetonitrile;

DOI:10.1055/s-0040-1707111

upstream raw materials:

1-(4-fluorophenyl)ethanone

methyl 4-(4-fluorophenyl)-2,4-diketobutyrate

(E)-methyl 2-diazo-4-(4-fluorophenyl)but-3-enoate

methyl (E)-4-(4-fluorophenyl)-3-butenoate

Downstream raw materials:

C₁₀H₇FN₂O₂

5-(4-fluoro-phenyl)-1H-pyrazole-3-carboxylic acid

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