CAS 473927-64-9

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Also known as: 473927-64-9, Ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate, 1-(4-methoxyphenyl)-6-(4-iodophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester, Ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-car, Schembl1995178, Dtxsid10623729

Molecular Formula

C₂₂H₂₀IN₃O₄

Molecular Weight

517.3 g/mol

InChI Key

DOONVRNBSUAOKN-UHFFFAOYSA-N

1 2D Structure

CAS 473927-64-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C22H20IN3O4/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,3,12-13H2,1-2H3

2.1.3 InChI Key

DOONVRNBSUAOKN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 473927-64-9

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

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

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

5. Schembl1995178

6. Dtxsid10623729

7. Bcp12271

8. Yta92764

9. Mfcd19442850

10. Zinc72194449

11. Akos015951077

12. Cid 22240493

13. Da-18709

14. Ds-17572

15. Cs-0009357

16. Ft-0687615

17. C75258

18. A872159

19. 1-(4-methoxy-phenyl)-6-(4-iodo-phenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

20. 1-(4-methoxyphenyl)-6-(4-iodophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Este

21. Ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetra Hydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylate

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

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₀IN₃O₄
Molecular Weight	517.3 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	517.04985 g/mol
Monoisotopic Mass	517.04985 g/mol
Topological Polar Surface Area	73.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	620
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