Parogrelil

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Also known as: 139145-27-0, Parogrelil [inn], 2pcp9n33nh, 4-bromo-6-(3-(4-chlorophenyl)propoxy)-5-((pyridin-3-ylmethyl)amino)pyridazin-3(2h)-one, 5-bromo-3-[3-(4-chlorophenyl)propoxy]-4-(pyridin-3-ylmethylamino)-1h-pyridazin-6-one, Unii-2pcp9n33nh

Molecular Formula

C₁₉H₁₈BrClN₄O₂

Molecular Weight

449.7 g/mol

InChI Key

YJMYSLFFZJUXOA-UHFFFAOYSA-N

FDA UNII

2PCP9N33NH

1 2D Structure

Parogrelil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromo-3-[3-(4-chlorophenyl)propoxy]-4-(pyridin-3-ylmethylamino)-1H-pyridazin-6-one

2.1.2 InChI

InChI=1S/C19H18BrClN4O2/c20-16-17(23-12-14-3-1-9-22-11-14)19(25-24-18(16)26)27-10-2-4-13-5-7-15(21)8-6-13/h1,3,5-9,11H,2,4,10,12H2,(H2,23,24,26)

2.1.3 InChI Key

YJMYSLFFZJUXOA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CN=C1)CNC2=C(C(=O)NN=C2OCCCC3=CC=C(C=C3)Cl)Br

2.2 Other Identifiers

2.2.1 UNII

2PCP9N33NH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-bromo-6-(3-(4-chlorophenyl)propoxy)-5-(3-pyridylmethylamino)-3(2h)-pyridazinone Hydrochloride

2. Nm-702

3. Nt 702

4. Nt-702

5. Nt702 Cpd

6. Parogrelil Hydrochloride

2.3.2 Depositor-Supplied Synonyms

1. 139145-27-0

2. Parogrelil [inn]

3. 2pcp9n33nh

4. 4-bromo-6-(3-(4-chlorophenyl)propoxy)-5-((pyridin-3-ylmethyl)amino)pyridazin-3(2h)-one

5. 5-bromo-3-[3-(4-chlorophenyl)propoxy]-4-(pyridin-3-ylmethylamino)-1h-pyridazin-6-one

6. Unii-2pcp9n33nh

7. Nt 702, Free Base

8. Mls006010243

9. Schembl149290

10. Dtxsid80930371

11. Bcpp000130

12. Bcp02174

13. Zinc1539352

14. Nt-702

15. Bcp9001051

16. Sb16958

17. Ncgc00346449-01

18. Ncgc00346449-02

19. 4-bromo-6-[3-(4-chlorophenyl)propoxy]-5-(pyridin-3-ylmethylamino)pyridazin-3(2h)-one Hydrochloride (free Base)

20. Smr004701319

21. Ds-016806

22. 145p270

23. Q27255385

24. 4-bromo-5-(3-pyridylmethylamino)-6-(3-(4-chlorophenyl) Propoxy)-3-(2h)pyridazinone

25. 4-bromo-5-[(3-pyridyl)methylamino]-6-[3-(4-chlorophenyl)propoxy]pyridazine-3(2h)-one

26. 4-bromo-6-[3-(4-chlorophenyl)propoxy]-5-{[(pyridin-3-yl)methyl]amino}pyridazin-3-ol

27. 4-bromo-6-[3-(4-chlorophenyl)propoxy]-5-(pyridin-3-ylmethylamino)pyridazin-3(2h)-one Hydrochloride (

28. 4-bromo-6-[3-(4-chlorophenyl)propoxy]-5-[(pyridin-3-ylmethyl)amino]-2,3-dihydropyridazin-3-one

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₈BrClN₄O₂
Molecular Weight	449.7 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	448.03017 g/mol
Monoisotopic Mass	448.03017 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	576
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