3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid
• CAS No.: 1136-76-1
• Molecular Formula: C11H10 N2 O2
• Molecular Weight: 202.213
• Hs Code.: 2933199090
• European Community (EC) Number: 648-888-4
• DSSTox Substance ID: DTXSID90377778
• Wikidata: Q82167133
• Mol file: 1136-76-1.mol

Synonyms:1136-76-1;3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid;3-Methyl-1-phenylpyrazole-5-carboxylic acid;5-methyl-2-phenylpyrazole-3-carboxylic acid;5-Methyl-2-phenyl-2H-pyrazole-3-carboxylic acid;1H-Pyrazole-5-carboxylic acid, 3-methyl-1-phenyl-;Pyrazole-5-carboxylic acid, 3-methyl-1-phenyl-;3-methyl-1-phenyl-1H-5-pyrazolecarboxylic acid;MLS004820231;SCHEMBL1259093;NIOSH/UQ6419000;DTXSID90377778;CLWQEWCCJFUHNV-UHFFFAOYSA-N;MFCD01693509;AKOS002666634;FS-1765;SMR003523801;LS-128362;BB 0216625;CS-0152726;FT-0678164;UQ64190000;D82233;EN300-170275;3-methyl-1-phenyl-1H-pyrazole-5-carboxylicacid;AE-641/01952026;Z1508917367

Chemical Property of 3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.25E-06mmHg at 25°C
• Melting Point: 101-103°C
• Refractive Index: 1.617
• Boiling Point: 385.4°C at 760 mmHg
• PKA: 2.94±0.10(Predicted)
• Flash Point: 186.9°C
• PSA: 55.12000
• Density: 1.24g/cm³
• LogP: 1.87890
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.074227566
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=C1)C(=O)O)C2=CC=CC=C2

Technology Process of 3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid

There total 12 articles about 3-methyl-1-phenyl-1H-pyrazole-5-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: 97.6%

5-methyl-2-phenyl-pyrazole-3-carboxylic acid ethyl ester (81153-63-1) → 3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid (1136-76-1)

Guidance literature:

With water; sodium hydroxide; In tetrahydrofuran; methanol; at 25 ℃; for 12h;

Reference yield: 70.0%

phenylhydrazine (100-63-0) + ethyl 2,4-diketopentanoate (615-79-2) → 3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid (1136-76-1)

Guidance literature:

phenylhydrazine; ethyl 2,4-diketopentanoate; 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-diketopentanoate (615-79-2) → 3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid (1136-76-1)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid

2: KOH; ethanol; water

With potassium hydroxide; ethanol; water; acetic acid;

DOI:10.1039/jr9580003259

upstream raw materials:

3-methyl-1-phenyl-1H-pyrazole

5-methyl-2-phenyl-pyrazole-3-carboxylic acid ethyl ester

2,4-dioxo-pentanoic acid

phenylhydrazine

Downstream raw materials:

3-methyl-1-phenyl-1H-pyrazole

methylammonium carbonate

tert-butyl 4-(5-methyl-2-phenyl-2H-pyrazole-3-carbonyl)piperazine-1-carboxylate

N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-3-methyl-1-phenyl-1H-pyrazole-5-carboxamide