5-Phenyl-1h-pyrazole-3-carboxylate

Base Information

• Chemical Name: 5-Phenyl-1h-pyrazole-3-carboxylate
• CAS No.: 5071-61-4
• Molecular Formula: C10H8N2O2
• Molecular Weight: 188.186
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID20964958
• Wikidata: Q72498487
• Mol file: 5071-61-4.mol

Synonyms:DTXSID20964958;5-phenyl-1h-pyrazole-3-carboxylate

Chemical Property of 5-Phenyl-1h-pyrazole-3-carboxylate

Chemical Property:

• Vapor Pressure: 1.12E-10mmHg at 25°C
• Melting Point: 238-242 °C (dec.)(lit.)
• Boiling Point: 496.507 °C at 760 mmHg
• PKA: 3.92±0.10(Predicted)
• Flash Point: 254.079 °C
• PSA: 62.02000
• Density: 1.356 g/cm³
• LogP: 0.19120
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 187.050752470
• Heavy Atom Count: 14
• Complexity: 209

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Phenyl-1H-pyrazole-5-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NNC(=C2)C(=O)[O-]

Technology Process of 5-Phenyl-1h-pyrazole-3-carboxylate

There total 20 articles about 5-Phenyl-1h-pyrazole-3-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: 97.0%

3-(trifluoromethyl)-5-phenylpyrazole (4027-54-7,948293-66-1) → 5-phenyl-1H-pyrazole-3-carboxylic acid (5071-61-4)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 120 ℃; for 1h; Microwave irradiation; Sealed tube;

DOI:10.1016/j.tet.2012.10.034

Reference yield: 90.0%

5-phenyl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester (1092970-84-7) → 5-phenyl-1H-pyrazole-3-carboxylic acid (5071-61-4)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 150 ℃; for 2h; Microwave irradiation; Sealed tube;

DOI:10.1016/j.tet.2012.10.034

Reference yield: 89.5%

ethyl 3-phenyl-1H-pyrazole-5-carboxylate (13599-12-7) → 5-phenyl-1H-pyrazole-3-carboxylic acid (5071-61-4)

Guidance literature:

With water; for 8h; Alkaline conditions;

DOI:10.3390/molecules23082002

upstream raw materials:

2,4-dioxo-4-phenylbutanoic acid

5-phenyl-3-isoxazolecarboxylic acid

ethyl 5-phenylpyrazole-3-carboxylate

ethyl 2,4-dioxo-4-phenylbutyrate

Downstream raw materials:

ethyl 5-phenylpyrazole-3-carboxylate

4-chloro-5-phenyl-1H-pyrazole-3-carboxylic acid

4-nitro-5-(4-nitro-phenyl)-1⁽²⁾H-pyrazole-3-carboxylic acid

5-phenyl-N-(pyridin-2-yl)-3-pyrazole carboxamide

Refernces

• 1、 Johansson, Niklas G.,Turku, Ainoleena,Vidilaseris, Keni,Dreano, Lo?c,Khattab, Ayman,Ayuso Pérez, Daniel,Wilkinson, Aaron,Zhang, Yuezhou,Tamminen, Matti,Grazhdankin, Evgeni,Kiriazis, Alexandros,Fishwick, Colin W. G.,Meri, Seppo,Yli-Kauhaluoma, Jari,Goldman, Adrian,Boije Af Genn?s, Gustav,Xhaard, Henri. "Discovery of Membrane-Bound Pyrophosphatase Inhibitors Derived from an Isoxazole Fragment". . p. 605 - 610. Retrieved 2020/03/10.
• 2、 -. "FIVE-MEMBERED HETEROCYCLIC AMIDES WNT PATHWAY INHIBITOR". Paragraph 0101; 0116; 0117. . Retrieved 2018/10/19.