1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

C29H34N4O4 — CID 5267079

About 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5267079) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5267079
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)c1
• InChI: InChI=1S/C29H34N4O4/c1-5-17-37-23-14-9-11-21(18-23)26-25(28(35)29(36)32(26)16-10-15-31(3)4)27(34)24-19-30-33(20(24)2)22-12-7-6-8-13-22/h6-9,11-14,18-19,26,34H,5,10,15-17H2,1-4H3
• InChIKey: RAFZAVSLQNZPIA-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 5267079) is 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)c1.

What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is RAFZAVSLQNZPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-5-17-37-23-14-9-11-21(18-23)26-25(28(35)29(36)32(26)16-10-15-31(3)4)27(34)24-19-30-33(20(24)2)22-12-7-6-8-13-22/h6-9,11-14,18-19,26,34H,5,10,15-17H2,1-4H3.

What are the key properties of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 502.62 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5267079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).