(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C29H32N4O5 — CID 28722098

About (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 28722098) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 28722098
• Molecular Formula: C29H32N4O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1
• InChI: InChI=1S/C29H32N4O5/c1-3-38-23-11-7-8-21(18-23)26-25(28(35)29(36)32(26)13-12-31-14-16-37-17-15-31)27(34)24-19-30-33(20(24)2)22-9-5-4-6-10-22/h4-11,18-19,26,34H,3,12-17H2,1-2H3/t26-/m0/s1
• InChIKey: ALCNIMLBRBYMLQ-SANMLTNESA-N
• XLogP: 3.33
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 28722098) is (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCOc1cccc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1.

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

The InChIKey is ALCNIMLBRBYMLQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N4O5/c1-3-38-23-11-7-8-21(18-23)26-25(28(35)29(36)32(26)13-12-31-14-16-37-17-15-31)27(34)24-19-30-33(20(24)2)22-9-5-4-6-10-22/h4-11,18-19,26,34H,3,12-17H2,1-2H3/t26-/m0/s1.

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

(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 516.60 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28722098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).