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

C25H24N3O2+ — CID 126062712

IUPAC3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESCc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2/c1-17-11-13-19(14-12-17)16-28-23(20-8-4-3-5-9-20)22(25(30)27-28)26-24(29)21-10-6-7-18(2)15-21/h3-16,22-23H,1-2H3,(H-,26,27,29,30)/p+1/b28-16-/t22-,23-/m1/s1
InChIKeyCLYQWBIUSORIKX-WFZBXURCSA-O
MW398.49 g/mol
LogP3.32
Rot. Bonds4

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

3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126062712) has the molecular formula C25H24N3O2+ and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
PubChem CID126062712
Molecular FormulaC25H24N3O2+
Molecular Weight398.49 g/mol
Exact Mass398.19
IUPAC Name3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESCc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2/c1-17-11-13-19(14-12-17)16-28-23(20-8-4-3-5-9-20)22(25(30)27-28)26-24(29)21-10-6-7-18(2)15-21/h3-16,22-23H,1-2H3,(H-,26,27,29,30)/p+1/b28-16-/t22-,23-/m1/s1
InChIKeyCLYQWBIUSORIKX-WFZBXURCSA-O
XLogP3.32
TPSA61.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126067127
N-[(1Z,4R,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060828
N-[(1Z,4R,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126066982
N-[(1Z,4S,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065825
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126070630
N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065973
N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126077178
N-[(1Z,4S,5S)-5-(4-methoxyphenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126077183
N-[(1Z,4R,5S)-1-[(4-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126067384
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)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126080159
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 3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of 3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (CID 126062712) is 3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of 3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is CLYQWBIUSORIKX-WFZBXURCSA-O. The full InChI is InChI=1S/C25H23N3O2/c1-17-11-13-19(14-12-17)16-28-23(20-8-4-3-5-9-20)22(25(30)27-28)26-24(29)21-10-6-7-18(2)15-21/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 3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 398.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126062712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).