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

C26H26N3O4+ — CID 126059360

IUPACN-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
SMILESCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1OC
InChIInChI=1S/C26H25N3O4/c1-17-9-12-20(13-10-17)25(30)27-23-24(19-7-5-4-6-8-19)29(28-26(23)31)16-18-11-14-21(32-2)22(15-18)33-3/h4-16,23-24H,1-3H3,(H-,27,28,30,31)/p+1/b29-16-/t23-,24+/m1/s1
InChIKeyFPNTXJXMXDMNQL-GZUHYISBSA-O
MW444.51 g/mol
LogP3.03
Rot. Bonds6

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

N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide (PubChem CID 126059360) has the molecular formula C26H26N3O4+ and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
PubChem CID126059360
Molecular FormulaC26H26N3O4+
Molecular Weight444.51 g/mol
Exact Mass444.19
IUPAC NameN-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
SMILESCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1OC
InChIInChI=1S/C26H25N3O4/c1-17-9-12-20(13-10-17)25(30)27-23-24(19-7-5-4-6-8-19)29(28-26(23)31)16-18-11-14-21(32-2)22(15-18)33-3/h4-16,23-24H,1-3H3,(H-,27,28,30,31)/p+1/b29-16-/t23-,24+/m1/s1
InChIKeyFPNTXJXMXDMNQL-GZUHYISBSA-O
XLogP3.03
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.03
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)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126059361
4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126068228
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079126
N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126080948
N-[(1Z,4R,5S)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126066828
4-chloro-N-[(1Z,4R,5S)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126081002
N-[(1Z,4R,5S)-1-[(4-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126067384
N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061162
3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062712
4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126065350
N-[(1Z,4S,5S)-1-benzylidene-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126065375
N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062489

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The IUPAC name of N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide (CID 126059360) is N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The canonical SMILES for N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide is COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1OC.
What is the InChIKey of N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The InChIKey is FPNTXJXMXDMNQL-GZUHYISBSA-O. The full InChI is InChI=1S/C26H25N3O4/c1-17-9-12-20(13-10-17)25(30)27-23-24(19-7-5-4-6-8-19)29(28-26(23)31)16-18-11-14-21(32-2)22(15-18)33-3/h4-16,23-24H,1-3H3,(H-,27,28,30,31)/p+1/b29-16-/t23-,24+/m1/s1.
What are the key properties of N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide?
N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide has a molecular weight of 444.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide is sourced from PubChem (CID 126059360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).