1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

C39H38Cl2IN11O2 — CID 158237332

About 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (PubChem CID 158237332) has the molecular formula C39H38Cl2IN11O2 and a molecular weight of 890.62 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
• PubChem CID: 158237332
• Molecular Formula: C39H38Cl2IN11O2
• Molecular Weight: 890.62 g/mol
• Exact Mass: 889.16
• IUPAC Name: 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
• SMILES: Cc1cc(N2CCN(C(=O)Cn3nc(C#N)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl
• InChI: InChI=1S/C20H19ClN6O.C19H19ClIN5O/c1-14-11-15(4-5-17(14)21)25-7-9-26(10-8-25)19(28)13-27-20-16(3-2-6-23-20)18(12-22)24-27;1-13-11-14(4-5-16(13)20)24-7-9-25(10-8-24)17(27)12-26-19-15(18(21)23-26)3-2-6-22-19/h2-6,11H,7-10,13H2,1H3;2-6,11H,7-10,12H2,1H3
• InChIKey: GFCWPVHEAULDBI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 132.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?

The IUPAC name of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (CID 158237332) is 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.

What is the SMILES notation for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?

The canonical SMILES for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is Cc1cc(N2CCN(C(=O)Cn3nc(C#N)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.

What is the InChIKey of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?

The InChIKey is GFCWPVHEAULDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O.C19H19ClIN5O/c1-14-11-15(4-5-17(14)21)25-7-9-26(10-8-25)19(28)13-27-20-16(3-2-6-23-20)18(12-22)24-27;1-13-11-14(4-5-16(13)20)24-7-9-25(10-8-24)17(27)12-26-19-15(18(21)23-26)3-2-6-22-19/h2-6,11H,7-10,13H2,1H3;2-6,11H,7-10,12H2,1H3.

What are the key properties of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?

1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile has a molecular weight of 890.62 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 158237332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).