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

C25H24N3O3+ — CID 126079126

IUPAC4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C25H23N3O3/c1-17-8-10-18(11-9-17)16-28-23(19-6-4-3-5-7-19)22(25(30)27-28)26-24(29)20-12-14-21(31-2)15-13-20/h3-16,22-23H,1-2H3,(H-,26,27,29,30)/p+1/b28-16-/t22-,23-/m1/s1
InChIKeySHFZIPDYQJCLRN-WFZBXURCSA-O
MW414.49 g/mol
LogP3.02
Rot. Bonds5

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

4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126079126) has the molecular formula C25H24N3O3+ and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
PubChem CID126079126
Molecular FormulaC25H24N3O3+
Molecular Weight414.49 g/mol
Exact Mass414.18
IUPAC Name4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C25H23N3O3/c1-17-8-10-18(11-9-17)16-28-23(19-6-4-3-5-7-19)22(25(30)27-28)26-24(29)20-12-14-21(31-2)15-13-20/h3-16,22-23H,1-2H3,(H-,26,27,29,30)/p+1/b28-16-/t22-,23-/m1/s1
InChIKeySHFZIPDYQJCLRN-WFZBXURCSA-O
XLogP3.02
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,4R,5S)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126066828
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673
N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061162
N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062931
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
4-fluoro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126062365
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126064373
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063710
N-[(1Z,4S,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065825
N-[(1Z,4R,5R)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062821
N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126059132

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (CID 126079126) is 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is SHFZIPDYQJCLRN-WFZBXURCSA-O. The full InChI is InChI=1S/C25H23N3O3/c1-17-8-10-18(11-9-17)16-28-23(19-6-4-3-5-7-19)22(25(30)27-28)26-24(29)20-12-14-21(31-2)15-13-20/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-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 414.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126079126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).