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

C25H24N3O4+ — CID 126062673

IUPAC4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H23N3O4/c1-31-20-12-8-17(9-13-20)16-28-23(18-6-4-3-5-7-18)22(25(30)27-28)26-24(29)19-10-14-21(32-2)15-11-19/h3-16,22-23H,1-2H3,(H-,26,27,29,30)/p+1/b28-16-/t22-,23-/m1/s1
InChIKeyGNTIBKLIAJVAHC-WFZBXURCSA-O
MW430.48 g/mol
LogP2.72
Rot. Bonds6

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

4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126062673) has the molecular formula C25H24N3O4+ and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
PubChem CID126062673
Molecular FormulaC25H24N3O4+
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H23N3O4/c1-31-20-12-8-17(9-13-20)16-28-23(18-6-4-3-5-7-18)22(25(30)27-28)26-24(29)19-10-14-21(32-2)15-11-19/h3-16,22-23H,1-2H3,(H-,26,27,29,30)/p+1/b28-16-/t22-,23-/m1/s1
InChIKeyGNTIBKLIAJVAHC-WFZBXURCSA-O
XLogP2.72
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062931
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079126
N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062489
4-chloro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126064862
N-[(1Z,4R,5R)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062821
N-[(1Z,4R,5S)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126066828
N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126059098
N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126059094
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
4-fluoro-N-[(1Z,4S,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067209
N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061162

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (CID 126062673) is 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is GNTIBKLIAJVAHC-WFZBXURCSA-O. The full InChI is InChI=1S/C25H23N3O4/c1-31-20-12-8-17(9-13-20)16-28-23(18-6-4-3-5-7-18)22(25(30)27-28)26-24(29)19-10-14-21(32-2)15-11-19/h3-16,22-23H,1-2H3,(H-,26,27,29,30)/p+1/b28-16-/t22-,23-/m1/s1.
What are the key properties of 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 430.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126062673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).