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

C25H25N5O5 — CID 40835813

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

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 40835813) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 40835813
• Molecular Formula: C25H25N5O5
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.19
• IUPAC Name: (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1
• InChI: InChI=1S/C25H25N5O5/c1-16-20(15-26-29(16)18-7-5-4-6-8-18)23(31)21-22(17-9-11-19(12-10-17)30(34)35)28(14-13-27(2)3)25(33)24(21)32/h4-12,15,22,31H,13-14H2,1-3H3/t22-/m1/s1
• InChIKey: GZMIGQJFRBDLQB-JOCHJYFZSA-N
• XLogP: 3.07
• TPSA: 121.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	3.07
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'}, {'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)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 40835813) is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is Cc1c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1.

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

The InChIKey is GZMIGQJFRBDLQB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-16-20(15-26-29(16)18-7-5-4-6-8-18)23(31)21-22(17-9-11-19(12-10-17)30(34)35)28(14-13-27(2)3)25(33)24(21)32/h4-12,15,22,31H,13-14H2,1-3H3/t22-/m1/s1.

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

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 475.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40835813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).