N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide

C24H19Cl3N3O2+ — CID 126063386

IUPACN-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H18Cl3N3O2/c1-14-3-2-4-16(11-14)23(31)28-21-22(15-5-8-18(25)9-6-15)30(29-24(21)32)13-17-7-10-19(26)12-20(17)27/h2-13,21-22H,1H3,(H-,28,29,31,32)/p+1/b30-13-/t21-,22-/m1/s1
InChIKeyFXLXEVOROJPPCQ-YIGBJAPESA-O
MW487.79 g/mol
LogP4.97
Rot. Bonds4

About N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide

N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (PubChem CID 126063386) has the molecular formula C24H19Cl3N3O2+ and a molecular weight of 487.79 g/mol. Its IUPAC name is N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
PubChem CID126063386
Molecular FormulaC24H19Cl3N3O2+
Molecular Weight487.79 g/mol
Exact Mass486.05
IUPAC NameN-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H18Cl3N3O2/c1-14-3-2-4-16(11-14)23(31)28-21-22(15-5-8-18(25)9-6-15)30(29-24(21)32)13-17-7-10-19(26)12-20(17)27/h2-13,21-22H,1H3,(H-,28,29,31,32)/p+1/b30-13-/t21-,22-/m1/s1
InChIKeyFXLXEVOROJPPCQ-YIGBJAPESA-O
XLogP4.97
TPSA61.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.79
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126066925
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126069102
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126081538
4-chloro-N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126061602
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)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126080159
N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062253
N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126080182
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)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060774
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126057933
4-chloro-N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2-chlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126065773

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The IUPAC name of N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (CID 126063386) is N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The InChIKey is FXLXEVOROJPPCQ-YIGBJAPESA-O. The full InChI is InChI=1S/C24H18Cl3N3O2/c1-14-3-2-4-16(11-14)23(31)28-21-22(15-5-8-18(25)9-6-15)30(29-24(21)32)13-17-7-10-19(26)12-20(17)27/h2-13,21-22H,1H3,(H-,28,29,31,32)/p+1/b30-13-/t21-,22-/m1/s1.
What are the key properties of N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide has a molecular weight of 487.79 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is sourced from PubChem (CID 126063386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).