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

C25H23ClN3O3+ — CID 126066503

IUPAC4-chloro-N-[(1Z,4S,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(Cl)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H22ClN3O3/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-/m0/s1
InChIKeySUIIFLVMNUDLKM-WAUWHALJSA-O
MW448.93 g/mol
LogP3.67
Rot. Bonds5

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

4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126066503) has the molecular formula C25H23ClN3O3+ and a molecular weight of 448.93 g/mol. Its IUPAC name is 4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
PubChem CID126066503
Molecular FormulaC25H23ClN3O3+
Molecular Weight448.93 g/mol
Exact Mass448.14
IUPAC Name4-chloro-N-[(1Z,4S,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(Cl)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H22ClN3O3/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-/m0/s1
InChIKeySUIIFLVMNUDLKM-WAUWHALJSA-O
XLogP3.67
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.67
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,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126063013
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,5R)-5-(4-chlorophenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126073348
N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126058600
N-[(1Z,4S,5S)-1-benzylidene-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126065375
4-chloro-N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067526
4-chloro-N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2-chlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126065773
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126064217
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126064221
N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061566
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063824
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063710

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide (CID 126066503) is 4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(1Z,4S,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(Cl)cc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is SUIIFLVMNUDLKM-WAUWHALJSA-O. The full InChI is InChI=1S/C25H22ClN3O3/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-/m0/s1.
What are the key properties of 4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 448.93 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1Z,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126066503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).