5-Isopropyl-2-phenyl-2H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 5-Isopropyl-2-phenyl-2H-pyrazole-3-carboxylic acid
• CAS No.: 299165-57-4
• Molecular Formula: C13H14N2O2
• Molecular Weight: 230.266
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID10357198
• Wikidata: Q82136999
• ChEMBL ID: CHEMBL1573945
• Mol file: 299165-57-4.mol

Synonyms:299165-57-4;5-Isopropyl-2-phenyl-2H-pyrazole-3-carboxylic acid;1-phenyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid;2-phenyl-5-propan-2-ylpyrazole-3-carboxylic acid;3-Isopropyl-1-phenyl-1H-pyrazole-5-carboxylic acid;MFCD02731439;MLS000067383;TimTec1_008213;Oprea1_367919;Oprea1_660159;SCHEMBL4498910;CHEMBL1573945;DTXSID10357198;HMS1557F07;HMS2469G24;BBL011725;STL163379;AKOS000301764;SMR000124853;VS-03025;CS-0214780;3-Isopropyl-1-phenylpyrazole-5-carboxylic acid;EN300-191890;SR-01000370534;3-Isopropyl-1-phenyl-1H-pyrazole-5-carboxylicacid;SR-01000370534-1;3-ISOPROPYL-1-PHENYL PYRAZOLE-5-CARBOXYLIC ACID;5-Isopropyl-2-phenyl-2H-pyrazole-3-carboxylic acid, AldrichCPR

Chemical Property of 5-Isopropyl-2-phenyl-2H-pyrazole-3-carboxylic acid

Chemical Property:

• PSA: 55.12000
• LogP: 2.69390
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 230.105527694
• Heavy Atom Count: 17
• Complexity: 275

Purity/Quality:

98%Min ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=NN(C(=C1)C(=O)O)C2=CC=CC=C2

Technology Process of 5-Isopropyl-2-phenyl-2H-pyrazole-3-carboxylic acid

There total 3 articles about 5-Isopropyl-2-phenyl-2H-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: 78.2%

C15H18N2O2 (1224103-84-7) → 2-phenyl-5-isopropyl-2H-pyrazole-3-carboxylic acid (299165-57-4)

Guidance literature:

With sodium hydroxide; In water; at 80 ℃; for 2h;

DOI:10.1016/j.cclet.2016.02.009

Reference yield: 30.0%

ethyl 2,4-dioxo-5-methylhexanoate (64195-85-3) + phenylhydrazine (100-63-0) → 2-phenyl-5-isopropyl-2H-pyrazole-3-carboxylic acid (299165-57-4)

Guidance literature:

ethyl 2,4-dioxo-5-methylhexanoate; phenylhydrazine; With sodium hydrogencarbonate; In methanol; at 0 - 60 ℃; for 2h;

With sodium hydroxide; In methanol; water; at 80 ℃; for 2h;

With hydrogenchloride; In methanol; water; pH=3;

DOI:10.1021/jf104712c

Reference yield:

ethyl 2,4-dioxo-5-methylhexanoate (64195-85-3) → 2-phenyl-5-isopropyl-2H-pyrazole-3-carboxylic acid (299165-57-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: methanol / 1.5 h / 0 - 20 °C

1.2: 2 h / Reflux

2.1: sodium hydroxide / water / 2 h / 80 °C

With sodium hydroxide; In methanol; water;

DOI:10.1016/j.cclet.2016.02.009

upstream raw materials:

ethyl 2,4-dioxo-5-methylhexanoate

phenylhydrazine

C₁₅H₁₈N₂O₂

Downstream raw materials:

3-isopropyl-1-phenyl-pyrazol-5-carbonyl chloride

C₂₃H₃₀N₂O₂

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