5-isopropyl-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 5-isopropyl-1H-pyrazole-3-carboxylic acid
• CAS No.: 92933-47-6
• Molecular Formula: C7H10N2O2
• Molecular Weight: 154.169
• Hs Code.: 2933199090
• European Community (EC) Number: 625-429-6
• DSSTox Substance ID: DTXSID50918863
• Nikkaji Number: J2.478.619F
• Wikidata: Q72486245
• ChEMBL ID: CHEMBL238002
• Mol file: 92933-47-6.mol

Synonyms:5-isopropyl-1H-pyrazole-3-carboxylic acid;92933-47-6;5-Isopropyl-2H-pyrazole-3-carboxylic acid;3-isopropyl-1H-pyrazole-5-carboxylic acid;890590-91-7;5-ISOPROPYLPYRAZOLE-3-CARBOXYLIC ACID;3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid;3-Isopropylpyrazole-5-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid;MFCD02224142;1H-Pyrazole-3-carboxylic acid, 5-(1-methylethyl)-;CHEMBL238002;MFCD05170240;5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid;5-isopropyl-1H-pyrazol-3-carboxylic acid;ChemDiv2_003364;Oprea1_070012;Oprea1_115867;MLS000067212;SCHEMBL1739326;5-isopropyl-3-carboxyl-pyrazole;DTXSID50918863;HMS1378I20;HMS2480B08;AMY11976;5-isopropylpyrazol-3-carboxylic acid;BBL008246;BDBM50211363;STK501183;AKOS000271363;AKOS002436024;AKOS025394901;AB11579;BS-3854;CS-W006370;3-isopropyl-1H-pyrazole-5-carboxylicacid;PD182615;SMR000124646;SY027523;3-Isopropylpyrazole-5-carboxylic acid, 97%;BB 0219317;FT-0642232;EN300-41163;H11619;5-(1-methylethyl)-1H-pyrazole-3-carboxylic acid;SR-01000597148;1H-Pyrazole-5-carboxylic acid, 3-(1-methylethyl)-;J-517652;SR-01000597148-1;F0917-7551;Z240119298;1886993-76-5

Chemical Property of 5-isopropyl-1H-pyrazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 9.67E-06mmHg at 25°C
• Melting Point: 153-157oC(lit.)
• Refractive Index: 1.558
• Boiling Point: 357.8oC at 760 mmHg
• PKA: 15.12±0.10(Predicted)
• Flash Point: 170.2oC
• PSA: 65.98000
• Density: 1.247g/cm3
• LogP: 1.23130
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 154.074227566
• Heavy Atom Count: 11
• Complexity: 159

Purity/Quality:

97% ^*data from raw suppliers

3-Isopropylpyrazole-5-carboxylic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)C1=CC(=NN1)C(=O)O
• Uses: 3-Isopropyl-2H-pyrazole-3-carboxylic acid is a reactant in the preparation of pyrazole derivatives as partial agonists for nicotinic acid receptor.

Technology Process of 5-isopropyl-1H-pyrazole-3-carboxylic acid

There total 12 articles about 5-isopropyl-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: 91.0%

5-(1-methylethyl)-1H-pyrazole-3-carboxylic acid ethyl ester (78208-72-7) → 5-Isopropyl-1H-pyrazol-3-carboxylic Acid (92933-47-6)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; at 20 ℃; for 18h;

DOI:10.1021/jm030888c

Reference yield: 70.0%

Sodium; (Z)-1-methoxycarbonyl-4-methyl-3-oxo-pent-1-en-1-olate → 3-(1-methylethyl)-1H-pyrazole-5-carboxylic acid (92933-47-6)

Guidance literature:

With hydrazine hydrate; acetic acid; for 8h; Heating;

Reference yield: 68.0%

methyl 5-methyl-2,4-dioxohexanoate (20577-64-4) → 5-Isopropyl-1H-pyrazol-3-carboxylic Acid (92933-47-6)

Guidance literature:

methyl 5-methyl-2,4-dioxohexanoate; With hydrazine; In ethanol; for 2h; Heating / reflux;

With sodium hydroxide; In water; at 20 ℃;

With hydrogenchloride; In water;

upstream raw materials:

ethyl 3-isopropyl-1H-pyrazole-5-carboxylate

3-methyl-butan-2-one

ethyl 2,4-dioxo-5-methylhexanoate

5-(1-methylethyl)-1H-pyrazole-3-carboxylic acid ethyl ester

Downstream raw materials:

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

ethyl 3-isopropyl-1H-pyrazole-5-carboxylate