CAS 503614-92-4

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Also known as: 503614-92-4, 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylic acid, Cid 22240440, 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic acid, Schembl5445803, Dtxsid70623725

Molecular Formula

C₂₅H₂₄N₄O₅

Molecular Weight

460.5 g/mol

InChI Key

PPUHOTDYJQGTAE-UHFFFAOYSA-N

FDA UNII

VKR3573LDM

1 2D Structure

CAS 503614-92-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylic acid

2.1.2 InChI

InChI=1S/C25H24N4O5/c1-34-19-11-9-18(10-12-19)29-23-20(22(26-29)25(32)33)13-15-28(24(23)31)17-7-5-16(6-8-17)27-14-3-2-4-21(27)30/h5-12H,2-4,13-15H2,1H3,(H,32,33)

2.1.3 InChI Key

PPUHOTDYJQGTAE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

VKR3573LDM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 503614-92-4

2. 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylic Acid

3. Cid 22240440

4. 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid

5. Schembl5445803

6. Dtxsid70623725

7. Bcp13323

8. Cs-m2735

9. Mfcd22376657

10. Zinc81990581

11. Akos015999674

12. Da-18706

13. Ds-17760

14. Ft-0742544

15. A854815

16. 1-(4-methoxy-phenyl)-7-oxo-6-[4-(2-oxo-piperidin-1-yl)-phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid

17. 1-(4-methoxy-phenyl)-7-oxo-6-[4-(2-oxo-piperidin-1-yl)-phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3carboxylic Acid

18. 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylicacid

19. 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyr

20. 1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid,4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-

21. Apixaban Impurity 41 Pound>>bms-591455-01 Pound>>1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid- 13c, D3

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₄N₄O₅
Molecular Weight	460.5 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	105
Heavy Atom Count	34
Formal Charge	0
Complexity	777
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