3-(Trifluoromethyl)-2-pyrazolin-5-one

The 3H-Pyrazol-3-one,2,4-dihydro-5-(trifluoromethyl)- is an organic compound with the formula C₄H₃F₃N₂O. The systematic name of this chemical is 5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one. With the CAS registry number 401-73-0, it is also named as 2-Bromo-5-fluorobenzotrifluoride.

Physical properties about 3H-Pyrazol-3-one,2,4-dihydro-5-(trifluoromethyl)- are: (1)ACD/LogP: 1.06; (2)#H bond acceptors: 3; (3)#H bond donors: 1; (4)Polar Surface Area: 32.67 Å²; (5)Index of Refraction: 1.485; (6)Molar Refractivity: 25.53 cm³; (7)Molar Volume: 89 cm³; (8)Polarizability: 10.12×10^-24cm³; (9)Surface Tension: 33.7 dyne/cm; (10)Density: 1.7 g/cm³.

Preparation: this chemical can be prepared by 4,4,4-trifluoro-3-oxo-butyric acid ethyl ester and cyanoacetic acid hydrazide. This reaction will need reagent piperidine and solvent ethanol. The reaction time is 3 hours by heating. The yield is about 15%.

Uses of 3H-Pyrazol-3-one,2,4-dihydro-5-(trifluoromethyl)-: it can be used to produce 6-amino-4-furan-2-yl-3-trifluoromethyl-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile by heating. It will need reagent piperidine and solvent ethanol with reaction time of 2 hours. The yield is about 31%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)/C1=N/NC(=O)C1
(2)InChI: InChI=1/C4H3F3N2O/c5-4(6,7)2-1-3(10)9-8-2/h1H2,(H,9,10)
(3)InChIKey: PMTWALQJNWEDLH-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(10)9-8-2/h1H2,(H,9,10)
(5)Std. InChIKey: PMTWALQJNWEDLH-UHFFFAOYSA-N