5-Amino-4-cyano-1-(4-fluorophenyl)pyrazole

The 5-Amino-4-cyano-1-(4-fluorophenyl)pyrazole, with the CAS registry number 51516-70-2, is also known as 1H-Pyrazole-4-carbonitrile, 5-amino-1-(4-fluorophenyl)-. This chemical's molecular formula is C₁₀H₇FN₄ and molecular weight is 202.19. What's more, its systematic name is 5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile. The product should be sealed and stored in containers with dry inert gas which are placed in cool, ventilated and dry places.

Physical properties of 5-Amino-4-cyano-1-(4-fluorophenyl)pyrazole are: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 44.85 Å²; (7)Index of Refraction: 1.65; (8)Molar Refractivity: 54.24 cm³; (9)Molar Volume: 148.5 cm³; (10)Polarizability: 21.5×10^-24 cm³; (11)Surface Tension: 52.1 dyne/cm; (12)Density: 1.36 g/cm³; (13)Flash Point: 192.1 °C; (14)Enthalpy of Vaporization: 64.41 kJ/mol; (15)Boiling Point: 394.1 °C at 760 mmHg; (16)Vapour Pressure: 2.03E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by (4-fluoro-phenyl)-hydrazine and ethoxymethylene-malononitrile by heating. This reaction will need solvent ethanol with the reaction time of 1 hour. The yield is about 56%.

 

Uses of 5-Amino-4-cyano-1-(4-fluorophenyl)pyrazole: it can be used to produce N-[4-cyano-2-(4-fluoro-phenyl)-2H-pyrazol-3-yl]-4-nitro-benzamide. It will need reagent pyridine with the reaction time of 4 hours. The yield is about 71%.

When you are using this chemical, please be cautious about it as the following:
It is irritant, and harmful by inhalation, in contact with skin and if swallowed. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc2ccc(n1ncc(C#N)c1N)cc2
(2)InChI: InChI=1S/C10H7FN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
(3)InChIKey: SZEJYPAPBGNEMH-UHFFFAOYSA-N