3,4,5-Triphenylpyrazole

The CAS register number of 1H-Pyrazole,3,4,5-triphenyl- is 18076-30-7. It also can be called as 3,4,5-Triphenylpyrazole and the systematic name about this chemical is 3,4,5-triphenyl-1H-pyrazole. The molecular formula about this chemical is C₂₁H₁₆N₂ and the molecular weight is 296.36514.

Physical properties about 1H-Pyrazole,3,4,5-triphenyl- are: (1)ACD/LogP: 4.96; (2)ACD/LogD (pH 5.5): 4.96; (3)ACD/LogD (pH 7.4): 4.96; (4)ACD/BCF (pH 5.5): 3451.47; (5)ACD/BCF (pH 7.4): 3451.84; (6)ACD/KOC (pH 5.5): 11860; (7)ACD/KOC (pH 7.4): 11861.24; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 17.82 Å²; (12)Index of Refraction: 1.64; (13)Molar Refractivity: 92.55 cm³; (14)Molar Volume: 256.8 cm³; (15)Polarizability: 36.69x10^-24cm³; (16)Surface Tension: 49.4 dyne/cm; (17)Density: 1.153 g/cm³; (18)Flash Point: 194.2 °C; (19)Enthalpy of Vaporization: 67.67 kJ/mol; (20)Boiling Point: 445.8 °C at 760 mmHg; (21)Vapour Pressure: 1.01E-07 mmHg at 25 °C.

Preparation: this chemical can be prepared by 2,5,6-triphenyl-6H-[1,3,4]thiadiazine. This reaction will need reagent of toluene. This reaction needs ultrasound. The reaction time is 14 hours with reaction temperature of 30 °C. The yield is about 84%.

N

Uses of 1H-Pyrazole,3,4,5-triphenyl-: it can be used to produce 1-amino-3,4,5-triphenylpyrazole. This reaction will need reagent of sodium hydroxide, hydroxylamine O-sulphonic acid and solvent of H₂O, ethanol. The reaction time is 20 mins with reaction temperature of 70 - 75 °C. The yield is about 76%.

You can still convert the following datas into molecular structure:
(1)SMILES: n2c(c(c(c1ccccc1)n2)c3ccccc3)c4ccccc4
(2)InChI: InChI=1/C21H16N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)22-23-21(19)18-14-8-3-9-15-18/h1-15H,(H,22,23)
(3)InChIKey: NAFYHLQTAPLJKI-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C21H16N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)22-23-21(19)18-14-8-3-9-15-18/h1-15H,(H,22,23)
(5)Std. InChIKey: NAFYHLQTAPLJKI-UHFFFAOYSA-N