1H-Pyrazole-4-carboxylicacid, 1-methyl-5-nitro- (18213-77-9)

The 1-Methyl-5-nitropyrazole-4-carboxylic acid, with the cas registry number 18213-77-9, has the systematic name of 1-methyl-5-nitro-1H-pyrazole-4-carboxylic acid. And the molecular formula of the chemical is C₅H₅N₃O₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 89.94 Å²; (11)Index of Refraction: 1.675; (12)Molar Refractivity: 37.22 cm³; (13)Molar Volume: 99 cm³; (14)Polarizability: 14.75×10^-24cm³; (15)Surface Tension: 79.4 dyne/cm; (16)Density: 1.72 g/cm³; (17)Flash Point: 195.1 °C; (18)Enthalpy of Vaporization:  68.52 kJ/mol; (19)Boiling Point:  399 °C at 760 mmHg; (20)Vapour Pressure:  4.39E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1c(C(=O)O)cnn1C
(2)InChI: InChI=1/C5H5N3O4/c1-7-4(8(11)12)3(2-6-7)5(9)10/h2H,1H3,(H,9,10)
(3)InChIKey: XLSBYMROSSRRAV-UHFFFAOYAI