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

C25H24N3O4+ — CID 126062789

IUPACN-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccc([C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1
InChIInChI=1S/C25H23N3O4/c1-31-20-13-11-18(12-14-20)23-22(26-24(29)19-8-4-3-5-9-19)25(30)27-28(23)16-17-7-6-10-21(15-17)32-2/h3-16,22-23H,1-2H3,(H-,26,27,29,30)/p+1/b28-16-/t22-,23-/m1/s1
InChIKeyDGLQMPVKAFMBTB-WFZBXURCSA-O
MW430.48 g/mol
LogP2.72
Rot. Bonds6

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

N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126062789) has the molecular formula C25H24N3O4+ and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
PubChem CID126062789
Molecular FormulaC25H24N3O4+
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC NameN-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccc([C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1
InChIInChI=1S/C25H23N3O4/c1-31-20-13-11-18(12-14-20)23-22(26-24(29)19-8-4-3-5-9-19)25(30)27-28(23)16-17-7-6-10-21(15-17)32-2/h3-16,22-23H,1-2H3,(H-,26,27,29,30)/p+1/b28-16-/t22-,23-/m1/s1
InChIKeyDGLQMPVKAFMBTB-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,4S,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126062777
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126068669
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-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,4R,5S)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126066828
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-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065825
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060774
N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062489
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079126
N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062931

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide (CID 126062789) is N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide is COc1ccc([C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1.
What is the InChIKey of N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is DGLQMPVKAFMBTB-WFZBXURCSA-O. The full InChI is InChI=1S/C25H23N3O4/c1-31-20-13-11-18(12-14-20)23-22(26-24(29)19-8-4-3-5-9-19)25(30)27-28(23)16-17-7-6-10-21(15-17)32-2/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 N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-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 N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126062789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).