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This chemical is called Ethyl 3-n-propylpyrazole-5-carboxylate, and its systematic name is ethyl 5-propyl-1H-pyrazole-3-carboxylate. With the molecular formula C9H14N2O2, its molecular weight is 182.22. The CAS registry number of this chemical is 92945-27-2.
Other characteristics of the Ethyl 3-n-propylpyrazole-5-carboxylate can be summarised as followings: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 2.35; (5)ACD/BCF (pH 5.5): 35.91; (6)ACD/BCF (pH 7.4): 35.91; (7)ACD/KOC (pH 5.5): 451.73; (8)ACD/KOC (pH 7.4): 451.7; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 49.36 cm3; (15)Molar Volume: 164.7 cm3; (16)Polarizability: 19.57×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 154 °C; (20)Enthalpy of Vaporization: 57.37 kJ/mol; (21)Boiling Point: 331.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00016 mmHg at 25°C.
Uses of this chemical: The 5-propyl-1H-pyrazole-3-carboxylic acid could be obtained by the reagent of aq. NaOH, the solvent of dioxane and the reactant of the Ethyl 3-n-propylpyrazole-5-carboxylate, and the yield is 42 %. In addition, this reaction should be taken for 18 hours at the temperature of 20°C.
When you are using the Ethyl 3-n-propylpyrazole-5-carboxylate, please be cautious about it as the following: Do not breathe the dust. And avoid contacting this chemical with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1nnc(c1)CCC
(2)InChI: InChI=1/C9H14N2O2/c1-3-5-7-6-8(11-10-7)9(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)
(3)InChIKey: SUALHSUMUQQLJP-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C9H14N2O2/c1-3-5-7-6-8(11-10-7)9(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)
(5)Std. InChIKey: SUALHSUMUQQLJP-UHFFFAOYSA-N
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