5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione

C26H18ClN5O5 — CID 75193959

About 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione

5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 75193959) has the molecular formula C26H18ClN5O5 and a molecular weight of 515.91 g/mol. Its IUPAC name is 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 75193959
• Molecular Formula: C26H18ClN5O5
• Molecular Weight: 515.91 g/mol
• Exact Mass: 515.10
• IUPAC Name: 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione
• SMILES: O=C1NC(=Cc2c(-c3ccccc3)[nH]n(-c3ccccc3Cl)c2=O)C(=O)N1Cc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H18ClN5O5/c27-20-11-4-5-12-22(20)31-24(33)19(23(29-31)17-8-2-1-3-9-17)14-21-25(34)30(26(35)28-21)15-16-7-6-10-18(13-16)32(36)37/h1-14,29H,15H2,(H,28,35)
• InChIKey: TXAGLENWQSEKFM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 130.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.91
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', '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 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione (CID 75193959) is 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione is O=C1NC(=Cc2c(-c3ccccc3)[nH]n(-c3ccccc3Cl)c2=O)C(=O)N1Cc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is TXAGLENWQSEKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O5/c27-20-11-4-5-12-22(20)31-24(33)19(23(29-31)17-8-2-1-3-9-17)14-21-25(34)30(26(35)28-21)15-16-7-6-10-18(13-16)32(36)37/h1-14,29H,15H2,(H,28,35).

What are the key properties of 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione?

5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 515.91 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75193959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).