ETHYL 2-(1H-PYRAZOL-1-YL)ACETATE

The 1H-Pyrazole-1-aceticacid, ethyl ester, with the CAS registry number 10199-61-8, is also known as Pyrazol-1-yl-acetic acid ethyl ester. This chemical's molecular formula is C₇H₁₀N₂O₂ and molecular weight is 154.17. What's more, its systematic name is ethyl 1H-pyrazol-1-ylacetate. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes. 

Physical properties of 1H-Pyrazole-1-aceticacid, ethyl ester are: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.8; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 2.38; (6)ACD/BCF (pH 7.4): 2.38; (7)ACD/KOC (pH 5.5): 64.78; (8)ACD/KOC (pH 7.4): 64.79; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.12 Å²; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 41.31 cm³; (15)Molar Volume: 135 cm³; (16)Polarizability: 16.38×10^-24cm³; (17)Surface Tension: 40.6 dyne/cm; (18)Density: 1.14 g/cm³; (19)Flash Point: 97 °C; (20)Enthalpy of Vaporization: 47.37 kJ/mol; (21)Boiling Point: 236.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0463 mmHg at 25°C.

Preparation: this chemical can be prepared by 1H-pyrazole and chloroacetic acid ethyl ester by heating. This reaction will need reagent K₂CO₃ and solvent acetone with the reaction time of 16 hours. The yield is about 68%.

Uses of 1H-Pyrazole-1-aceticacid, ethyl ester: it can be used to produce C₆H₉N₅OS by heating. It will need solvent methanol with the reaction time of 8 hours. The yield is about 70%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)Cn1nccc1
(2)Std. InChI: InChI=1S/C7H10N2O2/c1-2-11-7(10)6-9-5-3-4-8-9/h3-5H,2,6H2,1H3
(3)Std. InChIKey: SEHJVNBWAGPXSM-UHFFFAOYSA-N