ETHYL 3,5-DIMETHYL-1H-4-PYRAZOLECARBOXYLATE

The 1H-Pyrazole-4-carboxylicacid, 3,5-dimethyl-, ethyl ester, with the CAS registry number 35691-93-1, is also known as 3,5-Dimethylpyrazole-4-carboxylic acid ethyl ester. This chemical's molecular formula is C₈H₁₂N₂O₂ and molecular weight is 168.19. Its IUPAC name is called ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate.

Physical properties of 1H-Pyrazole-4-carboxylicacid, 3,5-dimethyl-, ethyl ester: (1)ACD/LogP: 1.75; (2)ACD/LogD (pH 5.5): 1.75; (3)ACD/LogD (pH 7.4): 1.75; (4)ACD/BCF (pH 5.5): 12.51; (5)ACD/BCF (pH 7.4): 12.51; (6)ACD/KOC (pH 5.5): 212.29; (7)ACD/KOC (pH 7.4): 212.35; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.518; (12)Molar Refractivity: 44.83 cm³; (13)Molar Volume: 147.9 cm³; (14)Surface Tension: 43.9 dyne/cm; (15)Density: 1.136 g/cm³; (16)Flash Point: 126 °C; (17)Enthalpy of Vaporization: 52.38 kJ/mol; (18)Boiling Point: 284.8 °C at 760 mmHg; (19)Vapour Pressure: 0.00292 mmHg at 25°C.

Preparation of 1H-Pyrazole-4-carboxylicacid, 3,5-dimethyl-, ethyl ester: this chemical can be prepared by 2-acetyl-3-hydroxy-but-2-enoic acid ethyl ester. This reaction will need reagent hydrazine monohydrochloride and solvent ethanol. The reaction time is 16 hours with reaction temperature of 20 °C. The yield is about 91%.

Uses of 1H-Pyrazole-4-carboxylicacid, 3,5-dimethyl-, ethyl ester: it can be used to produce ethyl 1-(2-nitrobenzyl)-3,5-dimethylpyrazole-4-carboxylate. The yield is about 65%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=C(NN=C1C)C
(2)InChI: InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
(3)InChIKey: BCKARVLFIJPHQU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	oral	250mg/kg (250mg/kg)		"Narkoseversuche mit Hoheren Alkoholen und Stickstoffderivaten, Dissertation," Leube, F., Pharmakologischen Institut der Universitat Tubingen, Fed. Rep. Ger., 1931Vol. -, Pg. -, 1931.