N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide

C23H19BrN3O2+ — CID 126065178

IUPACN-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESO=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18BrN3O2/c24-19-13-11-16(12-14-19)15-27-21(17-7-3-1-4-8-17)20(23(29)26-27)25-22(28)18-9-5-2-6-10-18/h1-15,20-21H,(H-,25,26,28,29)/p+1/b27-15-/t20-,21+/m0/s1
InChIKeyLGDIEOOEKXLVBN-LADMSCKDSA-O
MW449.33 g/mol
LogP3.47
Rot. Bonds4

About N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide

N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126065178) has the molecular formula C23H19BrN3O2+ and a molecular weight of 449.33 g/mol. Its IUPAC name is N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
PubChem CID126065178
Molecular FormulaC23H19BrN3O2+
Molecular Weight449.33 g/mol
Exact Mass448.07
IUPAC NameN-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESO=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18BrN3O2/c24-19-13-11-16(12-14-19)15-27-21(17-7-3-1-4-8-17)20(23(29)26-27)25-22(28)18-9-5-2-6-10-18/h1-15,20-21H,(H-,25,26,28,29)/p+1/b27-15-/t20-,21+/m0/s1
InChIKeyLGDIEOOEKXLVBN-LADMSCKDSA-O
XLogP3.47
TPSA61.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 53.47
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]benzamide
CID 126063606
N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062931
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126067127
N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide
CID 126062138
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126077418
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673
N-[(1Z,4R,5S)-1-[(4-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126067384
N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126060006
3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062712
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)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126066433
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079126

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (CID 126065178) is N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is LGDIEOOEKXLVBN-LADMSCKDSA-O. The full InChI is InChI=1S/C23H18BrN3O2/c24-19-13-11-16(12-14-19)15-27-21(17-7-3-1-4-8-17)20(23(29)26-27)25-22(28)18-9-5-2-6-10-18/h1-15,20-21H,(H-,25,26,28,29)/p+1/b27-15-/t20-,21+/m0/s1.
What are the key properties of N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 449.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126065178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).