3-IODO-1-METHYL-1H-PYRAZOLE

The 1H-Pyrazole,3-iodo-1-methyl-, with the CAS registry number 92525-10-5, has the systematic name of 3-iodo-1-methyl-1H-pyrazole. It belongs to the product category of Pyrazole series. And the molecular formula of the chemical is C₄H₅IN₂.

The characteristics of 1H-Pyrazole,3-iodo-1-methyl- are as followings: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): 1.2; (5)ACD/BCF (pH 5.5): 4.8; (6)ACD/BCF (pH 7.4): 4.8; (7)ACD/KOC (pH 5.5): 106.95; (8)ACD/KOC (pH 7.4): 106.95; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å²; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 37.9 cm³; (15)Molar Volume: 100.1 cm³; (16)Polarizability: 15.02×10^-24cm³; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 2.07 g/cm³; (19)Flash Point: 91.1 °C; (20)Enthalpy of Vaporization: 44.47 kJ/mol; (21)Boiling Point: 226.9 °C at 760 mmHg; (22)Vapour Pressure: 0.12 mmHg at 25°C. 

Preparation of 1H-Pyrazole,3-iodo-1-methyl-: This chemical can be prepared by 1-methyl-3-trimethylsilanyl-1H-pyrazole. The reaction will need reagent iodine. The reaction time is 100 minutes with temperature of 150°C, and the yield is about 46%. 

Uses of 1H-Pyrazole,3-iodo-1-methyl-: It can react with 1-(4-fluorophenyl)-5-bromo-1H-indole to produce 1-(4-fluoro-phenyl)-5-(1-methyl-1H-pyrazol-3-yl)-1H-indole. This reaction will need reagent n-BuLi and ZnCl₂, catalyst Pd(PPh₃)₄, and the menstruum tetrahydrofuran and dimethylformamide. And the yield is about 75%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Ic1ccn(C)n1
(2)InChI: InChI=1/C4H5IN2/c1-7-3-2-4(5)6-7/h2-3H,1H3
(3)InChIKey: SITJXRWLFQGWCB-UHFFFAOYAO