1-Methyl-5-propyl-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 1-Methyl-5-propyl-1H-pyrazole-3-carboxylic acid
• CAS No.: 247583-70-6
• Molecular Formula: C8H12 N2 O2
• Molecular Weight: 168.195
• Hs Code.: 29331990
• European Community (EC) Number: 838-730-4
• DSSTox Substance ID: DTXSID20432506
• Wikidata: Q82246571
• Mol file: 247583-70-6.mol

Synonyms:1-METHYL-5-PROPYL-1H-PYRAZOLE-3-CARBOXYLIC ACID;247583-70-6;1-METHYL-5-PROPYLPYRAZOLE-3-CARBOXYLIC ACID;1H-Pyrazole-3-carboxylicacid,1-methyl-5-propyl-(9CI);1H-PYRAZOLE-3-CARBOXYLIC ACID, 1-METHYL-5-PROPYL-;SCHEMBL6442036;DTXSID20432506;MFCD04115071;AKOS011551288;AB19568;VS-0338;AM807206;CS-0215958;FT-0671911;EN300-314844;1-Methyl-5-propyl-1H-pyrazole-3-carboxylicacid;W-206909;Z970076972

Chemical Property of 1-Methyl-5-propyl-1H-pyrazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.554
• Boiling Point: 330.274°C at 760 mmHg
• PKA: 4.11±0.10(Predicted)
• Flash Point: 153.544°C
• PSA: 55.12000
• Density: 1.192g/cm³
• LogP: 1.07080
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.089877630
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

97% ^*data from raw suppliers

1-Methyl-5-propyl-1H-pyrazole-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 7/47-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1=CC(=NN1C)C(=O)O
• Uses: Intermediate in the preparation of Iso Viagra, Sidenafil analogs and pyrazolopyrimidinone cGMP PDE5 inhibitors for the treatment of sexual dysfunction.

Technology Process of 1-Methyl-5-propyl-1H-pyrazole-3-carboxylic acid

There total 1 articles about 1-Methyl-5-propyl-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: 54.0%

ethyl 3-butyrylpyruvate (36983-31-0) + methylhydrazine (60-34-4) → 1-methyl-3-propyl-1 H-pyrazole-5-carboxylic acid (139755-99-0) + 1-methyl-5-propyl-1H-pyrazole-3-carboxylic acid (247583-70-6)

Guidance literature:

ethyl 3-butyrylpyruvate; methylhydrazine; In dichloromethane; Heating;

With sodium hydroxide; In water; for 4h; Heating;

DOI:10.1002/jhet.5570380506

Reference yield: 78.0%

1-methyl-5-propyl-1H-pyrazole-3-carboxylic acid (247583-70-6) → 1-methyl-4-nitro-5-propyl-3-pyrazolecarboxylic acid (247583-71-7)

Guidance literature:

With sulfuric acid; nitric acid; at 90 - 95 ℃;

DOI:10.1002/jhet.5570390532

Reference yield:

1-methyl-5-propyl-1H-pyrazole-3-carboxylic acid (247583-70-6) → 5-(2-ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-2-methyl-3-propyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

Guidance literature:

Multi-step reaction with 6 steps

1.1: 78 percent / H₂SO₄; HNO₃ / 90 - 95 °C

2.1: SOCl₂

2.2: 86 percent / NH₄OH; water / 3 h / 20 °C

3.1: HCl; SnCl₂; water / 20 °C

3.2: 90 percent / NaOH; water

4.1: 30 percent / polyphosphoric acid / Heating

5.1: 92 percent / chlorosulfonic acid / 1 h / 65 - 70 °C

6.1: 83 percent / tetrahydrofuran / 1 h / 20 °C

With hydrogenchloride; chlorosulfonic acid; thionyl chloride; PPA; sulfuric acid; water; nitric acid; tin(ll) chloride; In tetrahydrofuran;

DOI:10.1002/jhet.5570390532

upstream raw materials:

ethyl 3-butyrylpyruvate

methylhydrazine

Downstream raw materials:

1-methyl-4-nitro-5-propyl-3-pyrazolecarboxylic acid

4-Amino-1-methyl-5-propyl-3-pyrazolecarboxamide

5-(2-ethoxyphenyl)-2-methyl-3-propyl-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-7-one

5-(5-chlorosulfonyl-2-ethoxyphenyl)-2-methyl-3-propyl-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-7-one

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