4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide

C25H24ClN4O2+ — CID 126079059

IUPAC4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESCN(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C25H23ClN4O2/c1-29(2)21-14-8-17(9-15-21)16-30-23(18-6-4-3-5-7-18)22(25(32)28-30)27-24(31)19-10-12-20(26)13-11-19/h3-16,22-23H,1-2H3,(H-,27,28,31,32)/p+1/t22-,23-/m0/s1
InChIKeyRTKQCWWAWJSANY-GOTSBHOMSA-O
MW447.95 g/mol
LogP3.42
Rot. Bonds5

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

4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126079059) has the molecular formula C25H24ClN4O2+ and a molecular weight of 447.95 g/mol. Its IUPAC name is 4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
PubChem CID126079059
Molecular FormulaC25H24ClN4O2+
Molecular Weight447.95 g/mol
Exact Mass447.16
IUPAC Name4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
SMILESCN(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C25H23ClN4O2/c1-29(2)21-14-8-17(9-15-21)16-30-23(18-6-4-3-5-7-18)22(25(32)28-30)27-24(31)19-10-12-20(26)13-11-19/h3-16,22-23H,1-2H3,(H-,27,28,31,32)/p+1/t22-,23-/m0/s1
InChIKeyRTKQCWWAWJSANY-GOTSBHOMSA-O
XLogP3.42
TPSA64.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.42
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

4-chloro-N-[(1Z,4R,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079061
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-chloro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126064862
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126068511
N-[(1Z,4S,5S)-1-benzylidene-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126065375
N-[(1Z,4R,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126066982
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126063606
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063824
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126077418
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide (CID 126079059) is 4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is CN(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is RTKQCWWAWJSANY-GOTSBHOMSA-O. The full InChI is InChI=1S/C25H23ClN4O2/c1-29(2)21-14-8-17(9-15-21)16-30-23(18-6-4-3-5-7-18)22(25(32)28-30)27-24(31)19-10-12-20(26)13-11-19/h3-16,22-23H,1-2H3,(H-,27,28,31,32)/p+1/t22-,23-/m0/s1.
What are the key properties of 4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide?
4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 447.95 g/mol, XLogP of 3.42, 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-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126079059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).