2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

C101H107Cl5IN29O14S — CID 172950836

About 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 172950836) has the molecular formula C101H107Cl5IN29O14S and a molecular weight of 2287.39 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
• PubChem CID: 172950836
• Molecular Formula: C101H107Cl5IN29O14S
• Molecular Weight: 2287.39 g/mol
• Exact Mass: 2283.58
• IUPAC Name: 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(-c4ncon4)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(/C(C)=N/O)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(CN)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(S(C)(=O)=O)c4cccnc43)CC2)ccc1Cl
• InChI: InChI=1S/C21H20ClN7O3.C21H23ClN6O3.C20H23ClN6O2.C20H22ClN5O4S.C19H19ClIN5O2/c1-31-17-11-14(4-5-16(17)22)27-7-9-28(10-8-27)18(30)12-29-21-15(3-2-6-23-21)19(25-29)20-24-13-32-26-20;1-14(25-30)20-16-4-3-7-23-21(16)28(24-20)13-19(29)27-10-8-26(9-11-27)15-5-6-17(22)18(12-15)31-2;1-29-18-11-14(4-5-16(18)21)25-7-9-26(10-8-25)19(28)13-27-20-15(3-2-6-23-20)17(12-22)24-27;1-30-17-12-14(5-6-16(17)21)24-8-10-25(11-9-24)18(27)13-26-19-15(4-3-7-22-19)20(23-26)31(2,28)29;1-28-16-11-13(4-5-15(16)20)24-7-9-25(10-8-24)17(27)12-26-19-14(18(21)23-26)3-2-6-22-19/h2-6,11,13H,7-10,12H2,1H3;3-7,12,30H,8-11,13H2,1-2H3;2-6,11H,7-10,12-13,22H2,1H3;3-7,12H,8-11,13H2,1-2H3;2-6,11H,7-10,12H2,1H3/b;25-14+
• InChIKey: JJSASGVWBHCWDD-AYOGLEKISA-N
• XLogP: 11.93
• TPSA: 449.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2287.39
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

The IUPAC name of 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 172950836) is 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

What is the SMILES notation for 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

The canonical SMILES for 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ncon4)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(/C(C)=N/O)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(CN)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(S(C)(=O)=O)c4cccnc43)CC2)ccc1Cl.

What is the InChIKey of 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

The InChIKey is JJSASGVWBHCWDD-AYOGLEKISA-N. The full InChI is InChI=1S/C21H20ClN7O3.C21H23ClN6O3.C20H23ClN6O2.C20H22ClN5O4S.C19H19ClIN5O2/c1-31-17-11-14(4-5-16(17)22)27-7-9-28(10-8-27)18(30)12-29-21-15(3-2-6-23-21)19(25-29)20-24-13-32-26-20;1-14(25-30)20-16-4-3-7-23-21(16)28(24-20)13-19(29)27-10-8-26(9-11-27)15-5-6-17(22)18(12-15)31-2;1-29-18-11-14(4-5-16(18)21)25-7-9-26(10-8-25)19(28)13-27-20-15(3-2-6-23-20)17(12-22)24-27;1-30-17-12-14(5-6-16(17)21)24-8-10-25(11-9-24)18(27)13-26-19-15(4-3-7-22-19)20(23-26)31(2,28)29;1-28-16-11-13(4-5-15(16)20)24-7-9-25(10-8-24)17(27)12-26-19-14(18(21)23-26)3-2-6-22-19/h2-6,11,13H,7-10,12H2,1H3;3-7,12,30H,8-11,13H2,1-2H3;2-6,11H,7-10,12-13,22H2,1H3;3-7,12H,8-11,13H2,1-2H3;2-6,11H,7-10,12H2,1H3/b;25-14+;;;.

What are the key properties of 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 2287.39 g/mol, XLogP of 11.93, 24 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminomethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-methylsulfonylpyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 172950836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).