(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C31H36N4O7 — CID 6318021

About (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6318021) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6318021
• Molecular Formula: C31H36N4O7
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.26
• IUPAC Name: (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(OC)c(C2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
• InChI: InChI=1S/C31H36N4O7/c1-20-23(19-32-35(20)21-9-6-5-7-10-21)29(36)27-28(22-17-25(40-3)26(41-4)18-24(22)39-2)34(31(38)30(27)37)12-8-11-33-13-15-42-16-14-33/h5-7,9-10,17-19,28,36H,8,11-16H2,1-4H3/b29-27+
• InChIKey: IZUKIWMETWUNQU-ORIPQNMZSA-N
• XLogP: 3.35
• TPSA: 115.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 6318021) is (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(OC)c(C2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.

What is the InChIKey of (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is IZUKIWMETWUNQU-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H36N4O7/c1-20-23(19-32-35(20)21-9-6-5-7-10-21)29(36)27-28(22-17-25(40-3)26(41-4)18-24(22)39-2)34(31(38)30(27)37)12-8-11-33-13-15-42-16-14-33/h5-7,9-10,17-19,28,36H,8,11-16H2,1-4H3/b29-27+.

What are the key properties of (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 576.65 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6318021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).