1H-Pyrazole, 3-methoxy-5-methyl-4-nitro-

The 1H-Pyrazole,3-methoxy-5-methyl-4-nitro-, with the CAS registry number 173682-19-4, is also known as 5-Methoxy-3-methyl-4-nitro-1H-pyrazole. This chemical's molecular formula is C₅H₇N₃O₃ and molecular weight is 157.13. What's more, its IUPAC name is 3-methoxy-5-methyl-4-nitro-1H-pyrazole.

Physical properties of 1H-Pyrazole,3-methoxy-5-methyl-4-nitro- are: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 2.52; (6)ACD/BCF (pH 7.4): 2.49; (7)ACD/KOC (pH 5.5): 67.51; (8)ACD/KOC (pH 7.4): 66.56; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.87 Å²; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 36.82 cm³; (15)Molar Volume: 113 cm³; (16)Polarizability: 14.59×10^-24cm³; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.389 g/cm³; (19)Flash Point: 175.8 °C; (20)Enthalpy of Vaporization: 58.94 kJ/mol; (21)Boiling Point: 367 °C at 760 mmHg; (22)Vapour Pressure: 2.97E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 5-methyl-1,4-dinitro-1H-pyrazole and methanol. This reaction will need reagent KOH with the reaction time of 30 min. The yield is about 92%.

Uses of 1H-Pyrazole,3-methoxy-5-methyl-4-nitro-: it can be used to produce 1-(4-chloro-benzyl)-3-methoxy-5-methyl-4-nitro-1H-pyrazole at the ambient temperature. It will need reagents NaH, DMF and solvent toluene with the reaction time of 1 hour. The yield is about 56%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(OC)nnc1C
(2)Std. InChI: InChI=1S/C5H7N3O3/c1-3-4(8(9)10)5(11-2)7-6-3/h1-2H3,(H,6,7)
(3)Std. InChIKey: VYRLODCUXGZERL-UHFFFAOYSA-N