5-Pyridin-4-yl-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 5-Pyridin-4-yl-1H-pyrazole-3-carboxylic acid
• CAS No.: 197775-45-4
• Molecular Formula: C9H7 N3 O2
• Molecular Weight: 189.173
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00390256
• Wikidata: Q82186794
• Mol file: 197775-45-4.mol

Synonyms:197775-45-4;5-Pyridin-4-yl-1H-pyrazole-3-carboxylic acid;5-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid;3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid;3-(pyridin-4-yl)-1H-pyrazole-5-carboxylic acid;MFCD05170032;3-(4-PYRIDINYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID;5-(Pyrid-4-yl)-3-pyrazolecarboxylic acid;SCHEMBL222852;DTXSID00390256;PHKNKTBPYNCTGD-UHFFFAOYSA-N;MFCD10703054;STK400218;AKOS000137041;AKOS000349346;AB21567;TS-00239;5-(Pyrid-4-yl)pyrazole-3-carboxylic acid;CS-0037382;FT-0650953;5-Pyridin-4-yl-4H-pyrazole-3-carboxylicacid;EN300-45407;5-(4-pyridyl)-1H-pyrazole-3-carboxylic acid;W13574;5-(pyridin-4-yl)-1H-pyrazole-3-carboxylicacid;A813937;F1967-0099;F8888-4303;Z240119336

Chemical Property of 5-Pyridin-4-yl-1H-pyrazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.2E-11mmHg at 25°C
• Melting Point: 328 °C (decomp)(Solv: water (7732-18-5))
• Refractive Index: 1.654
• Boiling Point: 520.2°C at 760 mmHg
• PKA: 3.56±0.10(Predicted)
• Flash Point: 268.4°C
• PSA: 78.87000
• Density: 1.432g/cm³
• LogP: 1.16990
• Storage Temp.: 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: 216

Purity/Quality:

97% ^*data from raw suppliers

5-Pyridin-4-yl-1H-pyrazole-3-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CC=C1C2=NNC(=C2)C(=O)O

Technology Process of 5-Pyridin-4-yl-1H-pyrazole-3-carboxylic acid

There total 3 articles about 5-Pyridin-4-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: 95.0%

3-(4-pyridinyl)-1H-pyrazole-5-carboxylic acid ethyl ester (19959-81-0) → 3-(pyridin-4-yl)-1H-pyrazole-5-carboxylic acid (197775-45-4)

Guidance literature:

With hydrogenchloride; In water; for 3h; Reflux;

DOI:10.1016/j.jphotochem.2018.11.033

Reference yield:

methyl (4-pyridyl) ketone (1122-54-9) → 3-(pyridin-4-yl)-1H-pyrazole-5-carboxylic acid (197775-45-4)

Guidance literature:

Multi-step reaction with 3 steps

1.1: N,N-dimethyl-formamide; sodium hydride / paraffin oil / 0.5 h / 20 °C / Inert atmosphere

1.2: 3 h / 20 °C / Inert atmosphere

2.1: acetic acid; hydrazine hydrate / 15 h / 20 °C

3.1: hydrogenchloride / water / 3 h / Reflux

With hydrogenchloride; hydrazine hydrate; sodium hydride; acetic acid; N,N-dimethyl-formamide; In water; paraffin oil;

DOI:10.1016/j.jphotochem.2018.11.033

Reference yield:

ethyl 2,4-dioxo-4-(pyridin-4-yl)butanoate (60943-41-1) → 3-(pyridin-4-yl)-1H-pyrazole-5-carboxylic acid (197775-45-4)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid; hydrazine hydrate / 15 h / 20 °C

2: hydrogenchloride / water / 3 h / Reflux

With hydrogenchloride; hydrazine hydrate; acetic acid; In water;

DOI:10.1016/j.jphotochem.2018.11.033

upstream raw materials:

3-(4-pyridinyl)-1H-pyrazole-5-carboxylic acid ethyl ester

methyl (4-pyridyl) ketone

ethyl 2,4-dioxo-4-(pyridin-4-yl)butanoate

Downstream raw materials:

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

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