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1H-Pyrazole-3-carboxylicacid, 5-(1,1-dimethylethyl)-, ethyl ester (83405-70-3)

Identification
Name:1H-Pyrazole-3-carboxylicacid, 5-(1,1-dimethylethyl)-, ethyl ester
Synonyms:5-tert-Butyl-1H-pyrazole-3-carboxylicacid ethyl ester;Ethyl 3-tert-butyl-2H-pyrazole-5-carboxylate;Ethyl5-(1,1-dimethylethyl)-1H-pyrazole-3-carboxylate;Ethyl5-tert-butyl-2H-pyrazole-3-carboxylate;
CAS:83405-70-3
Molecular Formula: C10H16N2O2
Molecular Weight: 196.25
InChI: InChI=1/C10H16N2O2/c1-5-14-9(13)7-6-8(12-11-7)10(2,3)4/h6H,5H2,1-4H3,(H,11,12)
Molecular Structure: (C10H16N2O2) 5-tert-Butyl-1H-pyrazole-3-carboxylicacid ethyl ester;Ethyl 3-tert-butyl-2H-pyrazole-5-carboxylate;E...
Properties
Density:1.077 g/cm3
Refractive index:1.5
Specification:

The Ethyl 5-(tert-butyl)-2H-pyrazole-3-carboxylate with the CAS number 83405-70-3 is also called 1H-Pyrazole-3-carboxylicacid, 5-(1,1-dimethylethyl)-, ethyl ester. The systematic name is ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate. Its molecular formula is C10H16N2O2.

The properties of the chemical are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 47.98; (6)ACD/BCF (pH 7.4): 47.98; (7)ACD/KOC (pH 5.5): 555.82; (8)ACD/KOC (pH 7.4): 555.81; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 53.57 cm3; (15)Molar Volume: 182 cm3; (16)Polarizability: 21.23×10-24cm3; (17)Surface Tension: 38.5 dyne/cm; (18)Enthalpy of Vaporization: 56.42 kJ/mol; (19)Vapour Pressure: 0.000281 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1nnc(c1)C(C)(C)C
(2)InChI: InChI=1/C10H16N2O2/c1-5-14-9(13)7-6-8(12-11-7)10(2,3)4/h6H,5H2,1-4H3,(H,11,12)
(3)InChIKey: RCXMILPYEKVQLB-UHFFFAOYAK

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