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

C24H21ClN3O3+ — CID 126068669

IUPACN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20ClN3O3/c1-31-20-9-5-6-16(14-20)15-28-22(17-10-12-19(25)13-11-17)21(24(30)27-28)26-23(29)18-7-3-2-4-8-18/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22+/m0/s1
InChIKeyRIGMMLSQMDHBAE-DCFWFYTKSA-O
MW434.90 g/mol
LogP3.36
Rot. Bonds5

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

N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126068669) has the molecular formula C24H21ClN3O3+ and a molecular weight of 434.90 g/mol. Its IUPAC name is N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
PubChem CID126068669
Molecular FormulaC24H21ClN3O3+
Molecular Weight434.90 g/mol
Exact Mass434.13
IUPAC NameN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20ClN3O3/c1-31-20-9-5-6-16(14-20)15-28-22(17-10-12-19(25)13-11-17)21(24(30)27-28)26-23(29)18-7-3-2-4-8-18/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22+/m0/s1
InChIKeyRIGMMLSQMDHBAE-DCFWFYTKSA-O
XLogP3.36
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.36
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,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126062789
N-[(1Z,4S,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126062777
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060774
N-[(1Z,4R,5R)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067465
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067466
4-chloro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126064862
4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126068228
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067893
4-chloro-N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067526
N-[(1Z,4S,5S)-1-benzylidene-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126065375
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126063606
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 N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide (CID 126068669) is N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide is COc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is RIGMMLSQMDHBAE-DCFWFYTKSA-O. The full InChI is InChI=1S/C24H20ClN3O3/c1-31-20-9-5-6-16(14-20)15-28-22(17-10-12-19(25)13-11-17)21(24(30)27-28)26-23(29)18-7-3-2-4-8-18/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22+/m0/s1.
What are the key properties of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 434.90 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126068669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).