1-phenyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 1-phenyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
• CAS No.: 3191-87-5
• Molecular Formula: C₁₃H₁₄N₂O₂
• Molecular Weight: 230.266
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID10556386
• Wikidata: Q82437922
• Mol file: 3191-87-5.mol

Synonyms:3191-87-5;1-phenyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid;5-isopropyl-1-phenyl-1H-pyrazole-3-carboxylic acid;1-(PHENYL)-5-ISOPROPYL-1H-PYRAZOLE-3-CARBOXYLIC ACID;1-phenyl-5-propan-2-ylpyrazole-3-carboxylic acid;1-Phenyl-5-isopropyl-1H-pyrazole-3-carboxylic acid;DTXSID10556386;MFCD08443788;AKOS009151407;VS-10171;CS-0223024;EN300-113591;G54679;5-isopropyl-1-phenyl-1H-pyrazole-3-carboxylicacid;Z(2-Br)OSu?N-(2-Bromobenzyloxycarbonyloxy)succinimide;Z285224802

Chemical Property of 1-phenyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 7.97E-07mmHg at 25°C
• Melting Point: 139 °C
• Refractive Index: 1.595
• Boiling Point: 391.3°Cat760mmHg
• PKA: 3.96±0.10(Predicted)
• Flash Point: 190.5°C
• PSA: 55.12000
• Density: 1.19g/cm³
• 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:

99% ^*data from raw suppliers

5-Isopropyl-1-phenyl-1H-pyrazole-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC(=NN1C2=CC=CC=C2)C(=O)O

Technology Process of 1-phenyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

There total 5 articles about 1-phenyl-5-(propan-2-yl)-1H-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: 48.0%

5-isopropyl-1-phenylpyrazole-3-carbaldehyde → 5-isopropyl-1-phenylpyrazole-3-carboxylic acid (3191-87-5)

Guidance literature:

With sodium hydroxide; silver nitrate; for 15h; Heating;

DOI:10.1016/0008-6215(88)80058-2

Reference yield:

3-methyl-1-nitro-but-1-ene (33972-66-6) → 5-isopropyl-1-phenylpyrazole-3-carboxylic acid (3191-87-5)

Guidance literature:

Multi-step reaction with 3 steps

1: N,N-dimethyl-formamide / 312 h / Ambient temperature

2: sodium periodate / diethyl ether; water / 1 h / Ambient temperature

3: sodium hydroxide; silver nitrate / 15 h / Heating

With sodium hydroxide; sodium periodate; silver nitrate; In diethyl ether; water; N,N-dimethyl-formamide;

DOI:10.1016/0008-6215(88)80058-2

Reference yield:

5-isopropyl-3-(D-galacto-pentitol-1-yl)-1-phenylpyrazole → 5-isopropyl-1-phenylpyrazole-3-carboxylic acid (3191-87-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium periodate / diethyl ether; water / 1 h / Ambient temperature

2: sodium hydroxide; silver nitrate / 15 h / Heating

With sodium hydroxide; sodium periodate; silver nitrate; In diethyl ether; water;

DOI:10.1016/0008-6215(88)80058-2

upstream raw materials:

3-methyl-1-nitro-but-1-ene

3-methyl-1-nitrobutan-2-ol

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