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Basic Information
CAS No.: 742-01-8
Name: 1,3,5-Triphenyl-4,5-dihydro-1H-pyrazole
Article Data: 64
Molecular Structure:
Molecular Structure of 742-01-8 (1,3,5-Triphenyl-4,5-dihydro-1H-pyrazole)
Formula: C21H18N2
Molecular Weight: 298.387
Synonyms: 2-Pyrazoline,1,3,5-triphenyl- (6CI,8CI);1,3,5-Triphenyl-2-pyrazoline;1,3,5-Triphenyl-4,5-dihydro-1H-pyrazole;1,3,5-Triphenyl-4,5-dihydropyrazole;1,3,5-Triphenyl-D2-pyrazoline;1,3,5-Triphenylpyrazoline;4,5-Dihydro-1,3,5-triphenyl-1H-pyrazole;C.I. 50550;C.I. Solvent Violet 57;KF 440RT;Luminofor Red-Violet 440RT;Luminor 8;Luminor Red Violet 440RT;NSC 43681;Red-Violet 440RT;Solvent Violet 57;1,3,5-triphenyl-4,5-dihydro-1H-pyrazole;1H-Pyrazole, 4,5-dihydro-1,3,5-triphenyl-;2,3,5-triphenyl-3,4-dihydropyrazole;
Density: 1.09 g/cm3
Melting Point: 139-141℃
Boiling Point: 453.9 °C at 760 mmHg
Flash Point: 228.3 °C
PSA: 15.60000
LogP: 4.54290
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Specification

The 1,3,5-Triphenyl-4,5-dihydro-1H-pyrazole, with the CAS registry number 742-01-8, has the systematic name of 1,3,5-triphenyl-4,5-dihydro-1H-pyrazole. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C21H18N2.

The characteristics of 1,3,5-Triphenyl-4,5-dihydro-1H-pyrazole are as followings: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 451.96; (6)ACD/BCF (pH 7.4): 451.96; (7)ACD/KOC (pH 5.5): 2767.71; (8)ACD/KOC (pH 7.4): 2767.72; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 15.6 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 96.14 cm3; (15)Molar Volume: 272 cm3; (16)Polarizability: 38.11×10-24cm3; (17)Surface Tension: 43.7 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 228.3 °C; (20)Enthalpy of Vaporization: 71.34 kJ/mol; (21)Boiling Point: 453.9 °C at 760 mmHg; (22)Vapour Pressure: 1.99E-08 mmHg at 25°C. 

Preparation of 1,3,5-Triphenyl-4,5-dihydro-1H-pyrazole: This chemical can be prepared by 1,3-diphenyl-propenone and phenylhydrazine. The reaction will need menstruum ethanol. The reaction time is 12 hours with heating, and the yield is about 67%.

Uses of 1,3,5-Triphenyl-4,5-dihydro-1H-pyrazole: It can react with benzenediazonium; chloride to produce [4-(3,5-diphenyl-4,5-dihydro-pyrazol-1-yl)-phenyl]-phenyl-diazene. This reaction will need menstruum acetic acid. And the yield is about 40%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N\3=C(/c1ccccc1)CC(c2ccccc2)N/3c4ccccc4
(2)InChI: InChI=1/C21H18N2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23(22-20)19-14-8-3-9-15-19/h1-15,21H,16H2
(3)InChIKey: FGCZQOHSWGMVPN-UHFFFAOYAR

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 8gm/kg (8000mg/kg) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"

BEHAVIORAL: FOOD INTAKE (ANIMAL)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 89, 1986.
rat LD50 oral > 8gm/kg (8000mg/kg) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"

BEHAVIORAL: FOOD INTAKE (ANIMAL)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 89, 1986.