CAS 536759-91-8

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Also known as: 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, Ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate, Ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-ca, Ethyl1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylate, Ec 611-033-0

Molecular Formula

C₂₂H₂₀N₄O₆

Molecular Weight

436.4 g/mol

InChI Key

RQNAOIQEGPVYTC-UHFFFAOYSA-N

1 2D Structure

CAS 536759-91-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate

2.1.2 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

2.1.3 InChI Key

RQNAOIQEGPVYTC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 536759-91-8

2. 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

3. Ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate

4. Ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-ca

5. Ethyl1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylate

6. Ec 611-033-0

7. Schembl8243908

8. Amy8614

9. Dtxsid10470997

10. Bcp12343

11. Cs-m0374

12. Mfcd18251627

13. Zinc34636684

14. Akos016003678

15. 1h-pyrazolo(3,4-c)pyridine-3-carboxylic Acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-, Ethyl Ester

16. Ac-26842

17. Da-16945

18. Ds-17571

19. Ft-0698545

20. F20580

21. A850069

22. J-514039

23. 1-(4-methoxy-phenyl)-6-(4-nitro-phenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

24. 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₀N₄O₆
Molecular Weight	436.4 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	436.13828437 g/mol
Monoisotopic Mass	436.13828437 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	699
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1