1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C22H22N4O4/c1-3-30-22(28)19-18-12-13-25(15-6-4-14(23)5-7-15)21(27)20(18)26(24-19)16-8-10-17(29-2)11-9-16/h4-11H,3,12-13,23H2,1-2H3

2.1.3 InChI Key

UVAQGQOGOJLALA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)N)C4=CC=C(C=C4)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 503615-07-4

2. Cid 23635387

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

4. Schembl2000886

5. Dtxsid60635276

6. Amy36770

7. Cs-m2449

8. Mfcd18251628

9. Zinc83428816

10. Akos016011651

11. Ds-6994

12. 6-(4-aminophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

13. Ac-26843

14. A871582

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

16. Ethyl6-(4-aminophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylate

2.3 Create Date

2008-01-07

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₂N₄O₄
Molecular Weight	406.4 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	406.16410520 g/mol
Monoisotopic Mass	406.16410520 g/mol
Topological Polar Surface Area	99.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	616
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

CAS 503615-07-4