4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide

C25H23FN3O3+ — CID 126065350

IUPAC4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H22FN3O3/c1-16-7-9-17(10-8-16)23-22(27-24(30)18-11-13-20(26)14-12-18)25(31)28-29(23)15-19-5-3-4-6-21(19)32-2/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23+/m1/s1
InChIKeyZYOPOTDHDXFJLO-WSBKAMHLSA-O
MW432.48 g/mol
LogP3.16
Rot. Bonds5

About 4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide

4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126065350) has the molecular formula C25H23FN3O3+ and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
PubChem CID126065350
Molecular FormulaC25H23FN3O3+
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H22FN3O3/c1-16-7-9-17(10-8-16)23-22(27-24(30)18-11-13-20(26)14-12-18)25(31)28-29(23)15-19-5-3-4-6-21(19)32-2/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23+/m1/s1
InChIKeyZYOPOTDHDXFJLO-WSBKAMHLSA-O
XLogP3.16
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.16
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

4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126066503
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126063013
4-fluoro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126062365
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,4R,5S)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061566
N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126059361
N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126059360
4-chloro-N-[(1Z,4R,5S)-1-[(4-fluorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126066637
N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061162
4-fluoro-N-[(1Z,4S,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067209
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079126

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide (CID 126065350) is 4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide is COc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is ZYOPOTDHDXFJLO-WSBKAMHLSA-O. The full InChI is InChI=1S/C25H22FN3O3/c1-16-7-9-17(10-8-16)23-22(27-24(30)18-11-13-20(26)14-12-18)25(31)28-29(23)15-19-5-3-4-6-21(19)32-2/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23+/m1/s1.
What are the key properties of 4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 432.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126065350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).