N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide

C26H26N3O2+ — CID 126062138

IUPACN-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide
SMILESCC(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-18(2)20-15-13-19(14-16-20)17-29-24(21-9-5-3-6-10-21)23(26(31)28-29)27-25(30)22-11-7-4-8-12-22/h3-18,23-24H,1-2H3,(H-,27,28,30,31)/p+1/b29-17-/t23-,24-/m1/s1
InChIKeyATQOFSOQRAXPLR-OLMNJFBISA-O
MW412.51 g/mol
LogP3.83
Rot. Bonds5

About N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide

N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126062138) has the molecular formula C26H26N3O2+ and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide
PubChem CID126062138
Molecular FormulaC26H26N3O2+
Molecular Weight412.51 g/mol
Exact Mass412.20
IUPAC NameN-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide
SMILESCC(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-18(2)20-15-13-19(14-16-20)17-29-24(21-9-5-3-6-10-21)23(26(31)28-29)27-25(30)22-11-7-4-8-12-22/h3-18,23-24H,1-2H3,(H-,27,28,30,31)/p+1/b29-17-/t23-,24-/m1/s1
InChIKeyATQOFSOQRAXPLR-OLMNJFBISA-O
XLogP3.83
TPSA61.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.83
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,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126065178
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
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)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062780
4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide
CID 126068614
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126063606
3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062712
N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126066433
N-[(1Z,4R,5R)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067465
4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079059
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067466

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide (CID 126062138) is N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide is CC(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is ATQOFSOQRAXPLR-OLMNJFBISA-O. The full InChI is InChI=1S/C26H25N3O2/c1-18(2)20-15-13-19(14-16-20)17-29-24(21-9-5-3-6-10-21)23(26(31)28-29)27-25(30)22-11-7-4-8-12-22/h3-18,23-24H,1-2H3,(H-,27,28,30,31)/p+1/b29-17-/t23-,24-/m1/s1.
What are the key properties of N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide?
N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 412.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126062138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).