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

C28H29N5O6 — CID 94854415

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

(5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 94854415) has the molecular formula C28H29N5O6 and a molecular weight of 531.57 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 94854415
• Molecular Formula: C28H29N5O6
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.21
• IUPAC Name: (5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1
• InChI: InChI=1S/C28H29N5O6/c1-19-23(18-29-32(19)21-8-3-2-4-9-21)26(34)24-25(20-7-5-10-22(17-20)33(37)38)31(28(36)27(24)35)12-6-11-30-13-15-39-16-14-30/h2-5,7-10,17-18,25,34H,6,11-16H2,1H3/t25-/m1/s1
• InChIKey: IRTZNZCMRYSWKK-RUZDIDTESA-N
• XLogP: 3.23
• TPSA: 131.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 94854415) is (5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1.

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

The InChIKey is IRTZNZCMRYSWKK-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N5O6/c1-19-23(18-29-32(19)21-8-3-2-4-9-21)26(34)24-25(20-7-5-10-22(17-20)33(37)38)31(28(36)27(24)35)12-6-11-30-13-15-39-16-14-30/h2-5,7-10,17-18,25,34H,6,11-16H2,1H3/t25-/m1/s1.

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

(5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 531.57 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 94854415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).