4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide

C23H16Cl4N3O2+ — CID 126061602

About 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide

4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126061602) has the molecular formula C23H16Cl4N3O2+ and a molecular weight of 508.21 g/mol. Its IUPAC name is 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
• PubChem CID: 126061602
• Molecular Formula: C23H16Cl4N3O2+
• Molecular Weight: 508.21 g/mol
• Exact Mass: 506.00
• IUPAC Name: 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
• SMILES: O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H15Cl4N3O2/c24-16-6-1-13(2-7-16)21-20(28-22(31)14-3-8-17(25)9-4-14)23(32)29-30(21)12-15-5-10-18(26)11-19(15)27/h1-12,20-21H,(H-,28,29,31,32)/p+1/b30-12-/t20-,21+/m1/s1
• InChIKey: KLDWYVOTAXIQIQ-RYYIMKFMSA-O
• XLogP: 5.32
• TPSA: 61.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.21
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?

The IUPAC name of 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide (CID 126061602) is 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide is O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?

The InChIKey is KLDWYVOTAXIQIQ-RYYIMKFMSA-O. The full InChI is InChI=1S/C23H15Cl4N3O2/c24-16-6-1-13(2-7-16)21-20(28-22(31)14-3-8-17(25)9-4-14)23(32)29-30(21)12-15-5-10-18(26)11-19(15)27/h1-12,20-21H,(H-,28,29,31,32)/p+1/b30-12-/t20-,21+/m1/s1.

What are the key properties of 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?

4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 508.21 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126061602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).