N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide

C23H17BrCl2N3O2+ — CID 126077418

About N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide

N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide (PubChem CID 126077418) has the molecular formula C23H17BrCl2N3O2+ and a molecular weight of 518.22 g/mol. Its IUPAC name is N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
• PubChem CID: 126077418
• Molecular Formula: C23H17BrCl2N3O2+
• Molecular Weight: 518.22 g/mol
• Exact Mass: 515.99
• IUPAC Name: N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
• SMILES: O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H16BrCl2N3O2/c24-17-7-1-14(2-8-17)13-29-21(15-3-9-18(25)10-4-15)20(23(31)28-29)27-22(30)16-5-11-19(26)12-6-16/h1-13,20-21H,(H-,27,28,30,31)/p+1/b29-13-/t20-,21-/m1/s1
• InChIKey: OCPVRUMHZZSPEN-VNILXRMASA-O
• XLogP: 4.77
• TPSA: 61.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.22
LogP ≤ 5	4.77
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 N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide?

The IUPAC name of N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide (CID 126077418) is N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide.

What is the SMILES notation for N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide?

The canonical SMILES for N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide is O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1.

What is the InChIKey of N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide?

The InChIKey is OCPVRUMHZZSPEN-VNILXRMASA-O. The full InChI is InChI=1S/C23H16BrCl2N3O2/c24-17-7-1-14(2-8-17)13-29-21(15-3-9-18(25)10-4-15)20(23(31)28-29)27-22(30)16-5-11-19(26)12-6-16/h1-13,20-21H,(H-,27,28,30,31)/p+1/b29-13-/t20-,21-/m1/s1.

What are the key properties of N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide?

N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide has a molecular weight of 518.22 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide is sourced from PubChem (CID 126077418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).