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

C23H19ClN3O2+ — CID 126066433

IUPACN-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESO=C(N[C@@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18ClN3O2/c24-19-14-8-7-13-18(19)15-27-21(16-9-3-1-4-10-16)20(23(29)26-27)25-22(28)17-11-5-2-6-12-17/h1-15,20-21H,(H-,25,26,28,29)/p+1/b27-15-/t20-,21+/m0/s1
InChIKeyVAKLZXHPWMTFTJ-LADMSCKDSA-O
MW404.88 g/mol
LogP3.36
Rot. Bonds4

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

N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126066433) has the molecular formula C23H19ClN3O2+ and a molecular weight of 404.88 g/mol. Its IUPAC name is N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
PubChem CID126066433
Molecular FormulaC23H19ClN3O2+
Molecular Weight404.88 g/mol
Exact Mass404.12
IUPAC NameN-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESO=C(N[C@@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18ClN3O2/c24-19-14-8-7-13-18(19)15-27-21(16-9-3-1-4-10-16)20(23(29)26-27)25-22(28)17-11-5-2-6-12-17/h1-15,20-21H,(H-,25,26,28,29)/p+1/b27-15-/t20-,21+/m0/s1
InChIKeyVAKLZXHPWMTFTJ-LADMSCKDSA-O
XLogP3.36
TPSA61.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.36
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,5S)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061566
4-chloro-N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2-chlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126065773
N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126058600
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126081538
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126064217
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126064221
N-[(1Z,4R,5S)-1-[(2,4-dichlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126067057
N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126067054
N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126065178
4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126061602
N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126066925
N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide
CID 126062138

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (CID 126066433) is N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is VAKLZXHPWMTFTJ-LADMSCKDSA-O. The full InChI is InChI=1S/C23H18ClN3O2/c24-19-14-8-7-13-18(19)15-27-21(16-9-3-1-4-10-16)20(23(29)26-27)25-22(28)17-11-5-2-6-12-17/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-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 404.88 g/mol, XLogP of 3.36, 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-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126066433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).