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

Base Information

• Chemical Name: 3-Isopropyl-1-methyl-1H-pyrazole-5-carboxylic acid
• CAS No.: 78208-73-8
• Molecular Formula: C8H12 N2 O2
• Molecular Weight: 168.19
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID70390127
• Wikidata: Q72486072
• Mol file: 78208-73-8.mol

Synonyms:78208-73-8;3-Isopropyl-1-methyl-1H-pyrazole-5-carboxylic acid;1-Methyl-3-(Propan-2-Yl)-1H-Pyrazole-5-Carboxylic Acid;2-methyl-5-propan-2-ylpyrazole-3-carboxylic acid;5-Isopropyl-2-methyl-2H-pyrazole-3-carboxylic acid;1-METHYL-3-ISOPROPYL-1H-PYRAZOLE-5-CARBOXYLICACID;MFCD07186363;1H-Pyrazole-5-carboxylicacid, 1-methyl-3-(1-methylethyl)-;SCHEMBL316007;F3379-0351;AMY6448;DTXSID70390127;FJPHBZNCWOYBDN-UHFFFAOYSA-N;HMS1697K17;BBL012443;STK392523;AKOS000275839;VS-03347;BB 0219177;CS-0055093;FT-0687728;EN300-96948;A851406;3-Isopropyl-1-methyl-1H-pyrazole-5-carboxylicacid;Z431973754;3-Isopropyl-1-methyl-1H-pyrazole-5-carboxylic acid, AldrichCPR

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

Chemical Property:

• Vapor Pressure: 0.000264mmHg at 25°C
• Refractive Index: 1.555
• Boiling Point: 310.1°C at 760 mmHg
• PKA: 3.08±0.25(Predicted)
• Flash Point: 141.3°C
• PSA: 55.12000
• Density: 1.19±0.1 g/cm3 (20 ºC 760 Torr)
• LogP: 1.24170
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.089877630
• Heavy Atom Count: 12
• Complexity: 182

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 4 articles about 3-Isopropyl-1-methyl-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:

ethyl 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate (133261-08-2) → 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylic acid (78208-73-8)

Guidance literature:

With sodium hydroxide; In water; at 80 ℃; for 4h;

DOI:10.1007/s11696-017-0198-4

Reference yield:

ethyl 2,4-dioxo-5-methylhexanoate (64195-85-3) → 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylic acid (78208-73-8)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 2 h / -5 °C

2: sodium hydroxide / water / 4 h / 80 °C

With sodium hydroxide; In ethanol; water;

DOI:10.1007/s11696-017-0198-4

Reference yield:

3-methyl-butan-2-one (563-80-4) → 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylic acid (78208-73-8)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium ethanolate / ethanol / 3 h / -5 °C

2: ethanol / 2 h / -5 °C

3: sodium hydroxide / water / 4 h / 80 °C

With sodium ethanolate; sodium hydroxide; In ethanol; water;

DOI:10.1007/s11696-017-0198-4

upstream raw materials:

ethyl 2,4-dioxo-5-methylhexanoate

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

3-methyl-butan-2-one

Downstream raw materials:

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

C₁₈H₂₂ClN₃O₃