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

C24H19Cl3N3O2+ — CID 126069102

IUPACN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18Cl3N3O2/c1-14-2-4-16(5-3-14)23(31)28-21-22(15-6-9-18(25)10-7-15)30(29-24(21)32)13-17-8-11-19(26)12-20(17)27/h2-13,21-22H,1H3,(H-,28,29,31,32)/p+1/b30-13-/t21-,22+/m0/s1
InChIKeyZRXCYWZIFSUJPH-MFWXTLQRSA-O
MW487.79 g/mol
LogP4.97
Rot. Bonds4

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

N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide (PubChem CID 126069102) has the molecular formula C24H19Cl3N3O2+ and a molecular weight of 487.79 g/mol. Its IUPAC name is N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
PubChem CID126069102
Molecular FormulaC24H19Cl3N3O2+
Molecular Weight487.79 g/mol
Exact Mass486.05
IUPAC NameN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18Cl3N3O2/c1-14-2-4-16(5-3-14)23(31)28-21-22(15-6-9-18(25)10-7-15)30(29-24(21)32)13-17-8-11-19(26)12-20(17)27/h2-13,21-22H,1H3,(H-,28,29,31,32)/p+1/b30-13-/t21-,22+/m0/s1
InChIKeyZRXCYWZIFSUJPH-MFWXTLQRSA-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'}

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Related Compounds

N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062253
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,4S,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126081538
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126063386
N-[(1Z,4S,5R)-1-[(2-chlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126058600
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063824
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126073348
N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126066925
4-chloro-N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2-chlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126065773
N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126063231
N-[(1Z,4S,5S)-1-benzylidene-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126065375
N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061566

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The IUPAC name of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide (CID 126069102) is N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The canonical SMILES for N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The InChIKey is ZRXCYWZIFSUJPH-MFWXTLQRSA-O. The full InChI is InChI=1S/C24H18Cl3N3O2/c1-14-2-4-16(5-3-14)23(31)28-21-22(15-6-9-18(25)10-7-15)30(29-24(21)32)13-17-8-11-19(26)12-20(17)27/h2-13,21-22H,1H3,(H-,28,29,31,32)/p+1/b30-13-/t21-,22+/m0/s1.
What are the key properties of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-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,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide is sourced from PubChem (CID 126069102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).