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

C23H17BrClFN3O2+ — CID 126060006

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

N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide (PubChem CID 126060006) has the molecular formula C23H17BrClFN3O2+ and a molecular weight of 501.76 g/mol. Its IUPAC name is N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
• PubChem CID: 126060006
• Molecular Formula: C23H17BrClFN3O2+
• Molecular Weight: 501.76 g/mol
• Exact Mass: 500.02
• IUPAC Name: N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
• SMILES: O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C23H16BrClFN3O2/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-/m0/s1
• InChIKey: GLCKHBGKWQPDMZ-ZMAOBILYSA-O
• XLogP: 4.26
• 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	501.76
LogP ≤ 5	4.26
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,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?

The IUPAC name of N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide (CID 126060006) is N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide.

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

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

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

The InChIKey is GLCKHBGKWQPDMZ-ZMAOBILYSA-O. The full InChI is InChI=1S/C23H16BrClFN3O2/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-/m0/s1.

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

N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide has a molecular weight of 501.76 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 126060006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).