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

C24H19Cl2FN3O2+ — CID 126062253

IUPACN-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
SMILESCc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H18Cl2FN3O2/c1-14-2-4-15(5-3-14)22-21(28-23(31)16-7-10-19(27)11-8-16)24(32)29-30(22)13-17-6-9-18(25)12-20(17)26/h2-13,21-22H,1H3,(H-,28,29,31,32)/p+1/b30-13-/t21-,22+/m0/s1
InChIKeyLDLWTTSSDWZJBT-MFWXTLQRSA-O
MW471.34 g/mol
LogP4.46
Rot. Bonds4

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

N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide (PubChem CID 126062253) has the molecular formula C24H19Cl2FN3O2+ and a molecular weight of 471.34 g/mol. Its IUPAC name is N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
PubChem CID126062253
Molecular FormulaC24H19Cl2FN3O2+
Molecular Weight471.34 g/mol
Exact Mass470.08
IUPAC NameN-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
SMILESCc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H18Cl2FN3O2/c1-14-2-4-15(5-3-14)22-21(28-23(31)16-7-10-19(27)11-8-16)24(32)29-30(22)13-17-6-9-18(25)12-20(17)26/h2-13,21-22H,1H3,(H-,28,29,31,32)/p+1/b30-13-/t21-,22+/m0/s1
InChIKeyLDLWTTSSDWZJBT-MFWXTLQRSA-O
XLogP4.46
TPSA61.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.46
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)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126069102
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)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126063231
4-chloro-N-[(1Z,4R,5S)-1-[(4-fluorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126066637
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,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126066925
N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061566
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,5S)-1-[(2,4-dichlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126067054

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide (CID 126062253) is N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide is Cc1ccc([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,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The InChIKey is LDLWTTSSDWZJBT-MFWXTLQRSA-O. The full InChI is InChI=1S/C24H18Cl2FN3O2/c1-14-2-4-15(5-3-14)22-21(28-23(31)16-7-10-19(27)11-8-16)24(32)29-30(22)13-17-6-9-18(25)12-20(17)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,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
N-[(1Z,4S,5R)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide has a molecular weight of 471.34 g/mol, XLogP of 4.46, 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)-1-[(2,4-dichlorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 126062253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).