1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
• CAS No.: 116834-08-3
• Molecular Formula: C14H11 N3 O2
• Molecular Weight: 253.26
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70151533
• Wikidata: Q83018001
• ChEMBL ID: CHEMBL1578998
• Mol file: 116834-08-3.mol

Synonyms:1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid;116834-08-3;1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylic acid;BRN 4259461;1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-;MFCD01749393;ChemDiv2_003154;MLS000120771;SCHEMBL4770722;CHEMBL1578998;DTXSID70151533;UOWVLCHBFVAAQI-UHFFFAOYSA-N;HMS1377P08;HMS2237G07;HMS3366L01;BBL009736;STK903306;AKOS000184040;CCG-200104;SB62717;10P-383S;SMR000097613;LS-128385;BB 0219837;FT-0679949;EN300-302462;J-505081;1-Phenyl-5-pyrrol-1-yl-1H-pyrazole-4-carboxy lic acid;1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid, AldrichCPR

Chemical Property of 1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.37E-09mmHg at 25°C
• Melting Point: 185-189°C
• Boiling Point: 468.8°Cat760mmHg
• Flash Point: 237.3°C
• PSA: 60.05000
• Density: 1.3g/cm³
• LogP: 2.36120
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 253.085126602
• Heavy Atom Count: 19
• Complexity: 325

Purity/Quality:

97% ^*data from raw suppliers

1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)N3C=CC=C3

Technology Process of 1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

There total 3 articles about 1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-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: 100.0%

ethyl 1-phenyl-5-(pyrrol-1-yl)-1H-pyrazole-4-carboxylate (94692-05-4) → 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid (116834-08-3)

Guidance literature:

With potassium hydroxide; In ethanol; at 90 ℃; for 1.25h;

Reference yield:

ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate (16078-71-0) → 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid (116834-08-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / AcOH / 3 h / Heating

2: 94 percent / aq. NaOH / ethanol / 1.5 h / Heating

With sodium hydroxide; acetic acid; In ethanol; 1: Clauson-Kass reaction;

DOI:10.1002/jhet.5570380506

Reference yield:

phenylhydrazine (100-63-0) → 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid (116834-08-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 99 percent / ethanol / 12 h / Heating

2: 90 percent / AcOH / 3 h / Heating

3: 94 percent / aq. NaOH / ethanol / 1.5 h / Heating

With sodium hydroxide; acetic acid; In ethanol; 2: Clauson-Kass reaction;

DOI:10.1002/jhet.5570380506

upstream raw materials:

ethyl 1-phenyl-5-(pyrrol-1-yl)-1H-pyrazole-4-carboxylate

ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate

phenylhydrazine

Downstream raw materials:

1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid pyrrolidinamide

4-oxo-1-phenyl-1H,4H-pyrazolo<4,3-b>pyrrolizine

1-phenyl-1H,4H-pyrazolo<4,3-b>pyrrolizine

1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbonyl chloride

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