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

C23H18BrClN3O2+ — CID 126063606

IUPACN-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H17BrClN3O2/c24-18-10-6-15(7-11-18)14-28-21(16-8-12-19(25)13-9-16)20(23(30)27-28)26-22(29)17-4-2-1-3-5-17/h1-14,20-21H,(H-,26,27,29,30)/p+1/b28-14-/t20-,21-/m1/s1
InChIKeyUVSPVGCITNYJAK-MAEDJNRBSA-O
MW483.77 g/mol
LogP4.12
Rot. Bonds4

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

N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126063606) has the molecular formula C23H18BrClN3O2+ and a molecular weight of 483.77 g/mol. Its IUPAC name is N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
PubChem CID126063606
Molecular FormulaC23H18BrClN3O2+
Molecular Weight483.77 g/mol
Exact Mass482.03
IUPAC NameN-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H17BrClN3O2/c24-18-10-6-15(7-11-18)14-28-21(16-8-12-19(25)13-9-16)20(23(30)27-28)26-22(29)17-4-2-1-3-5-17/h1-14,20-21H,(H-,26,27,29,30)/p+1/b28-14-/t20-,21-/m1/s1
InChIKeyUVSPVGCITNYJAK-MAEDJNRBSA-O
XLogP4.12
TPSA61.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.77
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126077418
N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126065178
N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126060006
N-[(1Z,4R,5R)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067465
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067466
N-[(1Z,4S,5S)-1-benzylidene-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126065375
N-[(1Z,4R,5S)-1-[(4-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126067384
4-chloro-N-[(1Z,4R,5S)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126081002
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067893
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063824
4-chloro-N-[(1Z,4R,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079061
4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079059

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]benzamide?
The IUPAC name of N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide (CID 126063606) is N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide is O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is UVSPVGCITNYJAK-MAEDJNRBSA-O. The full InChI is InChI=1S/C23H17BrClN3O2/c24-18-10-6-15(7-11-18)14-28-21(16-8-12-19(25)13-9-16)20(23(30)27-28)26-22(29)17-4-2-1-3-5-17/h1-14,20-21H,(H-,26,27,29,30)/p+1/b28-14-/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]benzamide?
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 483.77 g/mol, XLogP of 4.12, 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]benzamide is sourced from PubChem (CID 126063606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).