3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H20N4O3 — CID 171075900

About 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075900) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171075900
• Molecular Formula: C23H20N4O3
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.15
• IUPAC Name: 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cn(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1ccccc1
• InChI: InChI=1S/C23H20N4O3/c1-14-12-27(25-21(14)15-5-3-2-4-6-15)17-7-8-18-16(11-17)13-26(23(18)30)19-9-10-20(28)24-22(19)29/h2-8,11-12,19H,9-10,13H2,1H3,(H,24,28,29)
• InChIKey: CVMIURAJUBZJFJ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075900) is 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cn(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1ccccc1.

What is the InChIKey of 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CVMIURAJUBZJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-14-12-27(25-21(14)15-5-3-2-4-6-15)17-7-8-18-16(11-17)13-26(23(18)30)19-9-10-20(28)24-22(19)29/h2-8,11-12,19H,9-10,13H2,1H3,(H,24,28,29).

What are the key properties of 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).