3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H26N6O3 — CID 167736568

About 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167736568) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167736568
• Molecular Formula: C22H26N6O3
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1nccc1C1CNCCN1Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C22H26N6O3/c1-26-17(6-7-24-26)19-11-23-8-9-27(19)12-14-2-3-15-13-28(22(31)16(15)10-14)18-4-5-20(29)25-21(18)30/h2-3,6-7,10,18-19,23H,4-5,8-9,11-13H2,1H3,(H,25,29,30)
• InChIKey: YUVGTIJYHVLNPO-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167736568) is 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1nccc1C1CNCCN1Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.

What is the InChIKey of 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YUVGTIJYHVLNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-26-17(6-7-24-26)19-11-23-8-9-27(19)12-14-2-3-15-13-28(22(31)16(15)10-14)18-4-5-20(29)25-21(18)30/h2-3,6-7,10,18-19,23H,4-5,8-9,11-13H2,1H3,(H,25,29,30).

What are the key properties of 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 422.49 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167736568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).