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Basic Information
CAS No.: 536759-91-8
Name: 4,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester
Article Data: 11
Molecular Structure:
Molecular Structure of 536759-91-8 (4,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester)
Formula: C22H20N4O6
Molecular Weight: 436.42
Synonyms: Ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate;1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-, ethyl ester;
EINECS: 611-033-0
Density: 1.409 g/cm3
Boiling Point: 658.75 °C at 760 mmHg
Flash Point: 352.199 °C
PSA: 119.48000
LogP: 3.75690
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Specification

The systematic name of 4,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester is ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate. With the CAS registry number 536759-91-8, it is also named as 1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-, ethyl ester. In addition, its molecular formula is C22H20N4O6 and molecular weight is 436.42.

The other characteristics of 4,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester can be summarized as: (1)ACD/LogP: 6.31; (2)# of Rule of 5 Violations: 2; (3)H bond acceptors: 10; (4)H bond donors: 0; (5)Freely Rotating Bonds: 7; (6)Nominal mass: 436; (7)Average mass: 436.4174; (8)Monoisotopic mass: 436.138284; (9)Polar Surface Area: 119.48 Å2; (10)Index of Refraction: 1.661; (11)Molar Refractivity: 114.479 cm3; (12)Molar Volume: 309.843 cm3; (13)Polarizability: 45.383×10-24cm3; (14)Surface Tension: 57.36 dyne/cm; (15)Density: 1.409 g/cm3; (16)Flash Point: 352.199 °C; (17)Enthalpy of Vaporization: 96.963 kJ/mol; (18)Boiling Point: 658.75 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[O-][N+](=O)c4ccc(N3C(=O)c1c(c(nn1c2ccc(OC)cc2)C(=O)OCC)CC3)cc4
(2)InChI:InChI=1/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3
(3)InChIKey:RQNAOIQEGPVYTC-UHFFFAOYAU
(4)Std. InChI:InChI=1S/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3
(5)Std. InChIKey:RQNAOIQEGPVYTC-UHFFFAOYSA-N