1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone)

C89H90Cl4N28O4 — CID 158576656

About 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone)

1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone) (PubChem CID 158576656) has the molecular formula C89H90Cl4N28O4 and a molecular weight of 1757.70 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone).

Molecular Properties

• Compound Name: 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone)
• PubChem CID: 158576656
• Molecular Formula: C89H90Cl4N28O4
• Molecular Weight: 1757.70 g/mol
• Exact Mass: 1754.65
• IUPAC Name: 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone)
• SMILES: Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)[C@@H](C)C2)ccc1Cl
• InChI: InChI=1S/C23H24ClN7O.3C22H22ClN7O/c1-15-12-17(5-6-19(15)24)29-10-11-30(16(2)13-29)20(32)14-31-23-18(4-3-7-27-23)21(28-31)22-25-8-9-26-22;3*1-15-13-16(4-5-18(15)23)28-9-11-29(12-10-28)19(31)14-30-22-17(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,25,26);3*2-8,13H,9-12,14H2,1H3,(H,24,25)/t16-;;;/m0.../s1
• InChIKey: HSSYEYQGULKBEF-OKUPDQQSSA-N
• XLogP: 12.92
• TPSA: 331.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.70
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone)?

The IUPAC name of 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone) (CID 158576656) is 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone).

What is the SMILES notation for 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone)?

The canonical SMILES for 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone) is Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)[C@@H](C)C2)ccc1Cl.

What is the InChIKey of 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone)?

The InChIKey is HSSYEYQGULKBEF-OKUPDQQSSA-N. The full InChI is InChI=1S/C23H24ClN7O.3C22H22ClN7O/c1-15-12-17(5-6-19(15)24)29-10-11-30(16(2)13-29)20(32)14-31-23-18(4-3-7-27-23)21(28-31)22-25-8-9-26-22;3*1-15-13-16(4-5-18(15)23)28-9-11-29(12-10-28)19(31)14-30-22-17(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,25,26);3*2-8,13H,9-12,14H2,1H3,(H,24,25)/t16-;;;/m0.../s1.

What are the key properties of 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone)?

1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone) has a molecular weight of 1757.70 g/mol, XLogP of 12.92, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;tris(1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone) is sourced from PubChem (CID 158576656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).