N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide

C24H19Cl2FN3O3+ — CID 126063231

IUPACN-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
SMILESCOc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H18Cl2FN3O3/c1-33-19-10-5-14(6-11-19)22-21(28-23(31)15-3-8-18(27)9-4-15)24(32)29-30(22)13-16-2-7-17(25)12-20(16)26/h2-13,21-22H,1H3,(H-,28,29,31,32)/p+1/b30-13-/t21-,22-/m0/s1
InChIKeyJCNFRBYQNFSNQB-MBVXVFGZSA-O
MW487.34 g/mol
LogP4.16
Rot. Bonds5

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

N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide (PubChem CID 126063231) has the molecular formula C24H19Cl2FN3O3+ and a molecular weight of 487.34 g/mol. Its IUPAC name is N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
PubChem CID126063231
Molecular FormulaC24H19Cl2FN3O3+
Molecular Weight487.34 g/mol
Exact Mass486.08
IUPAC NameN-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
SMILESCOc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H18Cl2FN3O3/c1-33-19-10-5-14(6-11-19)22-21(28-23(31)15-3-8-18(27)9-4-15)24(32)29-30(22)13-16-2-7-17(25)12-20(16)26/h2-13,21-22H,1H3,(H-,28,29,31,32)/p+1/b30-13-/t21-,22-/m0/s1
InChIKeyJCNFRBYQNFSNQB-MBVXVFGZSA-O
XLogP4.16
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.16
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,5S)-1-[(2,4-dichlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126067057
N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126067054
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,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126069102
4-fluoro-N-[(1Z,4S,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067209
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126081538
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126063013
N-[(1Z,4R,5R)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062821
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-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067466
N-[(1Z,4R,5R)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067465

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide (CID 126063231) is N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide is COc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The InChIKey is JCNFRBYQNFSNQB-MBVXVFGZSA-O. The full InChI is InChI=1S/C24H18Cl2FN3O3/c1-33-19-10-5-14(6-11-19)22-21(28-23(31)15-3-8-18(27)9-4-15)24(32)29-30(22)13-16-2-7-17(25)12-20(16)26/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,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide has a molecular weight of 487.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4S,5S)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 126063231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).