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Basic Information
CAS No.: 1666-85-9
Name: 1,3,4-TRIPHENYL-1H-PYRAZOLE
Molecular Structure:
Molecular Structure of 1666-85-9 (1,3,4-TRIPHENYL-1H-PYRAZOLE)
Formula: C21H16N2
Molecular Weight: 296.371
Synonyms: Pyrazole,1,3,4-triphenyl- (7CI,8CI);1,3,4-Triphenylpyrazole;
Density: 1.08 g/cm3
Boiling Point: 443 °C at 760 mmHg
Flash Point: 221.7 °C
PSA: 17.82000
LogP: 5.20630
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Specification

The 1H-Pyrazole,1,3,4-triphenyl- is an organic compound with the formula C21H16N2. The systematic name of this chemical is 1,3,4-triphenyl-1H-pyrazole. With the CAS registry number 1666-85-9, it is also named as Pyrazole, 1,3,4-triphenyl-. The product's category is Pharmacetical.

Physical properties about 1H-Pyrazole,1,3,4-triphenyl- are: (1)ACD/LogP: 5.57; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.57; (4)ACD/LogD (pH 7.4): 5.57; (5)ACD/BCF (pH 5.5): 10107.38; (6)ACD/BCF (pH 7.4): 10107.39; (7)ACD/KOC (pH 5.5): 25592.32; (8)ACD/KOC (pH 7.4): 25592.35; (9)#H bond acceptors: 2 ; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 17.82 Å2; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 96.14 cm3; (14)Molar Volume: 272 cm3; (15)Polarizability: 38.11×10-24cm3; (16)Surface Tension: 43.7 dyne/cm; (17)Density: 1.08 g/cm3; (18)Flash Point: 221.7 °C; (19)Enthalpy of Vaporization: 67.36 kJ/mol; (20)Boiling Point: 443 °C at 760 mmHg; (21)Vapour Pressure: 1.25E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c(c(cn1c2ccccc2)c3ccccc3)c4ccccc4
(2)InChI: InChI=1/C21H16N2/c1-4-10-17(11-5-1)20-16-23(19-14-8-3-9-15-19)22-21(20)18-12-6-2-7-13-18/h1-16H
(3)InChIKey: AXRVRVKZFJPHBH-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C21H16N2/c1-4-10-17(11-5-1)20-16-23(19-14-8-3-9-15-19)22-21(20)18-12-6-2-7-13-18/h1-16H
(5)Std. InChIKey: AXRVRVKZFJPHBH-UHFFFAOYSA-N