5-Pyridin-3-yl-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 5-Pyridin-3-yl-1H-pyrazole-3-carboxylic acid
• CAS No.: 374064-01-4
• Molecular Formula: C9H7N3O2
• Molecular Weight: 189.173
• Hs Code.: 29331990
• DSSTox Substance ID: DTXSID40390255
• Nikkaji Number: J3.159.814A
• Wikidata: Q72504434
• Mol file: 374064-01-4.mol

Synonyms:374064-01-4;5-Pyridin-3-yl-1H-pyrazole-3-carboxylic acid;3-(pyridin-3-yl)-1H-pyrazole-5-carboxylic acid;5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid;3-pyridin-3-yl-1H-pyrazole-5-carboxylic acid;MFCD05170031;5-(3-Pyridinyl)-1H-pyrazole-3-carboxylic acid;3-(Pyridin-3-yl)-1H-pyrazole-5-carboxylicacid;SCHEMBL1759178;DTXSID40390255;VZCDZCUPZRFWAW-UHFFFAOYSA-N;AMY10370;BCP11614;BBL031756;STK400216;AKOS000141789;AKOS000349345;AB21565;CS-W005916;AC-28046;DS-18046;BB 0221314;FT-0677799;5-Pyridin-3-yl-2H-pyrazole-3-carboxylic acid;EN300-147845;W13569;3-(3-pyridinyl)-1H-pyrazole-5-carboxylic acid;A823630;J-517936;F1967-0098;Z277051398;5-Pyridin-3-yl-1H-pyrazole-3-carboxylic acid, AldrichCPR

Chemical Property of 5-Pyridin-3-yl-1H-pyrazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 4.66E-07mmHg at 25°C
• Melting Point: 308-310℃ (DEC.)
• Refractive Index: 1.697
• Boiling Point: 541.414 °C at 760 mmHg
• PKA: 3.56±0.10(Predicted)
• Flash Point: 281.238 °C
• PSA: 78.87000
• Density: 1.433 g/cm³
• LogP: 1.16990
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.053826475
• Heavy Atom Count: 14
• Complexity: 222

Purity/Quality:

97% ^*data from raw suppliers

5-(pyridin-3-yl)-1H-pyrazole-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22-36-20/21/22
• Safety Statements: 26-36/37-24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Pyridin-3-yl-1H-pyrazole-3-carboxylic acid

There total 3 articles about 5-Pyridin-3-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: 90.0%

3-(pyridin-3-yl)-1H-pyrazole-5-carboxylic acid ethyl ester (251658-58-9) → 3-(pyridin-3-yl)-1H-pyrazole-5-carboxylic acid (374064-01-4)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol; water; at 65 ℃; for 4h;

DOI:10.1016/j.poly.2014.05.040

Reference yield:

methyl-3-pyridylketone (350-03-8) → 3-(pyridin-3-yl)-1H-pyrazole-5-carboxylic acid (374064-01-4)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium methylate / tetrahydrofuran / Reflux

2: hydrazine hydrate / acetic acid / 3 h / Reflux

3: sodium hydroxide / tetrahydrofuran; methanol; water / 4 h / 65 °C

With hydrazine hydrate; sodium methylate; sodium hydroxide; In tetrahydrofuran; methanol; water; acetic acid;

DOI:10.1016/j.poly.2014.05.040

Reference yield:

2,4-dioxo-4-pyridin-3-ylbutyric acid ethyl ester (92288-94-3) → 3-(pyridin-3-yl)-1H-pyrazole-5-carboxylic acid (374064-01-4)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrazine hydrate / acetic acid / 3 h / Reflux

2: sodium hydroxide / tetrahydrofuran; methanol; water / 4 h / 65 °C

With hydrazine hydrate; sodium hydroxide; In tetrahydrofuran; methanol; water; acetic acid;

DOI:10.1016/j.poly.2014.05.040

upstream raw materials:

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

methyl-3-pyridylketone

2,4-dioxo-4-pyridin-3-ylbutyric acid ethyl ester

Downstream raw materials:

N-methyl-5-(pyridin-3-yl)-N-(4-(quinolin-2-ylmethyloxy)phenyl)-1H-pyrazole-3-carboxamide

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