1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone

C95H99Cl8N27O13S — CID 159019309

About 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone (PubChem CID 159019309) has the molecular formula C95H99Cl8N27O13S and a molecular weight of 2142.70 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone
• PubChem CID: 159019309
• Molecular Formula: C95H99Cl8N27O13S
• Molecular Weight: 2142.70 g/mol
• Exact Mass: 2137.51
• IUPAC Name: 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3ncc4c(Cl)ncnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3ncc4c(OC)ncnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3ncc4c(S(C)(=O)=O)ccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3ncc4cc(Cl)cnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3ncc4ccc(Cl)nc43)CC2)ccc1Cl
• InChI: InChI=1S/C20H22ClN5O4S.2C19H19Cl2N5O2.C19H21ClN6O3.C18H18Cl2N6O2/c1-30-17-11-14(3-4-16(17)21)24-7-9-25(10-8-24)19(27)13-26-20-15(12-23-26)18(5-6-22-20)31(2,28)29;1-28-16-10-14(3-4-15(16)20)24-6-8-25(9-7-24)18(27)12-26-19-13(11-22-26)2-5-17(21)23-19;1-28-17-9-15(2-3-16(17)21)24-4-6-25(7-5-24)18(27)12-26-19-13(10-23-26)8-14(20)11-22-19;1-28-16-9-13(3-4-15(16)20)24-5-7-25(8-6-24)17(27)11-26-18-14(10-23-26)19(29-2)22-12-21-18;1-28-15-8-12(2-3-14(15)19)24-4-6-25(7-5-24)16(27)10-26-18-13(9-23-26)17(20)21-11-22-18/h3-6,11-12H,7-10,13H2,1-2H3;2-5,10-11H,6-9,12H2,1H3;2-3,8-11H,4-7,12H2,1H3;3-4,9-10,12H,5-8,11H2,1-2H3;2-3,8-9,11H,4-7,10H2,1H3
• InChIKey: JTMICFDDIDBKMP-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 386.60 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2142.70
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone?

The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone (CID 159019309) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone.

What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone?

The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone is COc1cc(N2CCN(C(=O)Cn3ncc4c(Cl)ncnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3ncc4c(OC)ncnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3ncc4c(S(C)(=O)=O)ccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3ncc4cc(Cl)cnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3ncc4ccc(Cl)nc43)CC2)ccc1Cl.

What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone?

The InChIKey is JTMICFDDIDBKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4S.2C19H19Cl2N5O2.C19H21ClN6O3.C18H18Cl2N6O2/c1-30-17-11-14(3-4-16(17)21)24-7-9-25(10-8-24)19(27)13-26-20-15(12-23-26)18(5-6-22-20)31(2,28)29;1-28-16-10-14(3-4-15(16)20)24-6-8-25(9-7-24)18(27)12-26-19-13(11-22-26)2-5-17(21)23-19;1-28-17-9-15(2-3-16(17)21)24-4-6-25(7-5-24)18(27)12-26-19-13(10-23-26)8-14(20)11-22-19;1-28-16-9-13(3-4-15(16)20)24-5-7-25(8-6-24)17(27)11-26-18-14(10-23-26)19(29-2)22-12-21-18;1-28-15-8-12(2-3-14(15)19)24-4-6-25(7-5-24)16(27)10-26-18-13(9-23-26)17(20)21-11-22-18/h3-6,11-12H,7-10,13H2,1-2H3;2-5,10-11H,6-9,12H2,1H3;2-3,8-11H,4-7,12H2,1H3;3-4,9-10,12H,5-8,11H2,1-2H3;2-3,8-9,11H,4-7,10H2,1H3.

What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone?

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone has a molecular weight of 2142.70 g/mol, XLogP of 12.37, 22 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(5-chloropyrazolo[3,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-chloropyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)ethanone is sourced from PubChem (CID 159019309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).