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

C24H20ClFN3O3+ — CID 126063013

IUPACN-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
SMILESCOc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClFN3O3/c1-32-20-5-3-2-4-17(20)14-29-22(15-6-10-18(25)11-7-15)21(24(31)28-29)27-23(30)16-8-12-19(26)13-9-16/h2-14,21-22H,1H3,(H-,27,28,30,31)/p+1/b29-14-/t21-,22-/m0/s1
InChIKeyNEZYHXIROKOUOY-GWLUTCJNSA-O
MW452.89 g/mol
LogP3.50
Rot. Bonds5

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

N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide (PubChem CID 126063013) has the molecular formula C24H20ClFN3O3+ and a molecular weight of 452.89 g/mol. Its IUPAC name is N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
PubChem CID126063013
Molecular FormulaC24H20ClFN3O3+
Molecular Weight452.89 g/mol
Exact Mass452.12
IUPAC NameN-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
SMILESCOc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClFN3O3/c1-32-20-5-3-2-4-17(20)14-29-22(15-6-10-18(25)11-7-15)21(24(31)28-29)27-23(30)16-8-12-19(26)13-9-16/h2-14,21-22H,1H3,(H-,27,28,30,31)/p+1/b29-14-/t21-,22-/m0/s1
InChIKeyNEZYHXIROKOUOY-GWLUTCJNSA-O
XLogP3.50
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 53.50
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,4S,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126066503
4-fluoro-N-[(1Z,4R,5S)-1-[(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126065350
4-chloro-N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2-chlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126065773
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-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126063231
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126064221
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126064217
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126073348
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
4-chloro-N-[(1Z,4R,5S)-1-[(4-fluorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126066637
N-[(1Z,4R,5R)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062821

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide (CID 126063013) is N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide is COc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The InChIKey is NEZYHXIROKOUOY-GWLUTCJNSA-O. The full InChI is InChI=1S/C24H19ClFN3O3/c1-32-20-5-3-2-4-17(20)14-29-22(15-6-10-18(25)11-7-15)21(24(31)28-29)27-23(30)16-8-12-19(26)13-9-16/h2-14,21-22H,1H3,(H-,27,28,30,31)/p+1/b29-14-/t21-,22-/m0/s1.
What are the key properties of N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide has a molecular weight of 452.89 g/mol, XLogP of 3.50, 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)-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 126063013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).