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

C25H23ClN3O4+ — CID 126068228

IUPAC4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1OC
InChIInChI=1S/C25H22ClN3O4/c1-32-20-13-8-16(14-21(20)33-2)15-29-23(17-6-4-3-5-7-17)22(25(31)28-29)27-24(30)18-9-11-19(26)12-10-18/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23-/m1/s1
InChIKeyIXZGFUZAIVMICT-VNGKGULCSA-O
MW464.93 g/mol
LogP3.37
Rot. Bonds6

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

4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126068228) has the molecular formula C25H23ClN3O4+ and a molecular weight of 464.93 g/mol. Its IUPAC name is 4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
PubChem CID126068228
Molecular FormulaC25H23ClN3O4+
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1OC
InChIInChI=1S/C25H22ClN3O4/c1-32-20-13-8-16(14-21(20)33-2)15-29-23(17-6-4-3-5-7-17)22(25(31)28-29)27-24(30)18-9-11-19(26)12-10-18/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23-/m1/s1
InChIKeyIXZGFUZAIVMICT-VNGKGULCSA-O
XLogP3.37
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126080948
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
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126068669
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-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673
4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079059
4-chloro-N-[(1Z,4R,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079061
N-[(1Z,4S,5S)-1-benzylidene-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126065375

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (CID 126068228) is 4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1OC.
What is the InChIKey of 4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is IXZGFUZAIVMICT-VNGKGULCSA-O. The full InChI is InChI=1S/C25H22ClN3O4/c1-32-20-13-8-16(14-21(20)33-2)15-29-23(17-6-4-3-5-7-17)22(25(31)28-29)27-24(30)18-9-11-19(26)12-10-18/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-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 464.93 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126068228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).