2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione

C30H29N5O3 — CID 42406179

About 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione

2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 42406179) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 42406179
• Molecular Formula: C30H29N5O3
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
• SMILES: Cc1c(CN2C(=O)c3cccc(N4CCN(C(=O)Cc5cccc6ccccc56)CC4)c3C2=O)cnn1C
• InChI: InChI=1S/C30H29N5O3/c1-20-23(18-31-32(20)2)19-35-29(37)25-11-6-12-26(28(25)30(35)38)33-13-15-34(16-14-33)27(36)17-22-9-5-8-21-7-3-4-10-24(21)22/h3-12,18H,13-17,19H2,1-2H3
• InChIKey: GKFQCDBOZNNOEK-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 78.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione (CID 42406179) is 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione is Cc1c(CN2C(=O)c3cccc(N4CCN(C(=O)Cc5cccc6ccccc56)CC4)c3C2=O)cnn1C.

What is the InChIKey of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is GKFQCDBOZNNOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-20-23(18-31-32(20)2)19-35-29(37)25-11-6-12-26(28(25)30(35)38)33-13-15-34(16-14-33)27(36)17-22-9-5-8-21-7-3-4-10-24(21)22/h3-12,18H,13-17,19H2,1-2H3.

What are the key properties of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?

2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 507.59 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42406179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).