1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C28H22N4O6 — CID 3736419

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 3736419) has the molecular formula C28H22N4O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 3736419
• Molecular Formula: C28H22N4O6
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1c(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H22N4O6/c1-17-23(27(35)31(29(17)2)20-11-7-4-8-12-20)30-24(18-13-15-21(16-14-18)32(37)38)22(26(34)28(30)36)25(33)19-9-5-3-6-10-19/h3-16,24,33H,1-2H3
• InChIKey: MGDBJEXCXZZANA-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 127.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	4.02
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 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 3736419) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is Cc1c(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is MGDBJEXCXZZANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O6/c1-17-23(27(35)31(29(17)2)20-11-7-4-8-12-20)30-24(18-13-15-21(16-14-18)32(37)38)22(26(34)28(30)36)25(33)19-9-5-3-6-10-19/h3-16,24,33H,1-2H3.

What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 510.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3736419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).