1-phenyl-1H-pyrazol-3(2H)-one

Base Information

• Chemical Name: 1-phenyl-1H-pyrazol-3(2H)-one
• CAS No.: 1008-79-3
• Molecular Formula: C9H8 N2 O
• Molecular Weight: 160.175
• Hs Code.: 2933199090
• European Community (EC) Number: 819-498-3
• Nikkaji Number: J37.339G
• ChEMBL ID: CHEMBL1481830
• Mol file: 1008-79-3.mol

Synonyms:1-phenyl-1H-pyrazol-3(2H)-one;1008-79-3;1-Phenyl-1,2-dihydro-3H-pyrazol-3-one;2-phenyl-1H-pyrazol-5-one;1-phenyl-1H-pyrazol-3-ol;1-phenyl-2,3-dihydro-1H-pyrazol-3-one;1-Phenyl-1H-pyrazole-3-ol;1-phenylpyrazolone;1-Phenyl-1,2-dihydro-pyrazol-3-one;1-phenyl-3-hydroxypyrazole;Cambridge id 5108106;TimTec1_002962;1-phenyl-1H-pyrazol-3-on;MLS000717976;SCHEMBL482140;1H-pyrazol-3-ol, 1-phenyl-;CHEMBL1481830;HMS1542G14;HMS2678I21;BAA00879;MFCD00129721;STK047282;STK064115;AKOS000493219;AKOS003264143;AB91927;DS-19228;SMR000279544;3H-Pyrazol-3-one, 1,2-dihydro-1-phenyl-;CS-0069824;EN300-107296;F17289;Z57248370;F3145-2711

Chemical Property of 1-phenyl-1H-pyrazol-3(2H)-one

Chemical Property:

• Vapor Pressure: 0.0113mmHg at 25°C
• Melting Point: 154°C
• Refractive Index: 1.5570 (estimate)
• Boiling Point: 261.8°Cat760mmHg
• PKA: 8.14±0.70(Predicted)
• Flash Point: 112.1°C
• PSA: 32.67000
• Density: 1.2g/cm³
• LogP: 0.56210
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 160.063662883
• Heavy Atom Count: 12
• Complexity: 207

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Phenyl-1H-pyrazol-3(2H)-one ^*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=CC(=O)N2

Technology Process of 1-phenyl-1H-pyrazol-3(2H)-one

There total 17 articles about 1-phenyl-1H-pyrazol-3(2H)-one 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: 91.0%

1-phenylpyrazolidin-3-one (92-43-3) → 1-phenyl-1,2-dihydro-pyrazol-3-one (1008-79-3)

Guidance literature:

With iron(III) chloride hexahydrate; at 80 ℃;

Reference yield: 81.0%

ethyl 3-ethoxy-1-phenyl-1H-pyrazole-4-carboxylate (1207431-96-6) → 1-phenyl-1,2-dihydro-pyrazol-3-one (1008-79-3)

Guidance literature:

With hydrogen bromide; In acetic acid; at 140 ℃; for 4h;

Reference yield: 80.0%

propynoic acid methyl ester (922-67-8) + phenylhydrazine (100-63-0) → 1-phenyl-1H-pyrazol-3-ol (1008-79-3)

Guidance literature:

With potassium tert-butylate; In tert-butyl alcohol; at 65 ℃; for 15h; Reagent/catalyst; Temperature; Sealed tube;

DOI:10.1039/d0gc00162g

upstream raw materials:

1-phenylpyrazolidin-3-one

ethyl 3-chloro-2-hydroxypropanoate

phenylhydrazine

3-(N'-phenyl-hydrazino)-propionitrile

Downstream raw materials:

4-nitro-1-phenyl-1,2-dihydro-pyrazol-3-one

N-(3-oxo-1-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-phenyl-acetamide

4-amino-1-phenyl-1,2-dihydro-pyrazol-3-one

Methyl 2-methoximino-[2-methyl-4-dimethylamino-6-(1-phenyl-1H-pyrazol-3-yloxy)-pyrimidin-5-yl]-acetate

Refernces

• 1、 Shainyan,Tolstikova. "Reaction of trifluoro-N-(oxo-λ4-sulfanylidene)methanesulfonamide with pyrazolidin-3-ones". . p. 632 - 633. Retrieved 2017.
• 2、 Annes, Sesuraj Babiola,Ramesh, Subburethinam,Saritha, Rajendhiran,Shankar, Bhaskaran,Subramanian, Saravanan. "Solvent-free and montmorillonite K10-catalyzed domino reactions for the synthesis of pyrazoles with alkynylester as a dual synthon". supporting information. p. 2388 - 2393. Retrieved 2020/05/13.
• 3、 -. "Amide compound and application thereof". Paragraph 0144; 0149-0151. . Retrieved 2018/09/28.