N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide

C24H21FN3O3+ — CID 126062489

IUPACN-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H20FN3O3/c1-31-20-13-9-18(10-14-20)23(29)26-21-22(17-5-3-2-4-6-17)28(27-24(21)30)15-16-7-11-19(25)12-8-16/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22-/m0/s1
InChIKeyGEHVTBRZMXULDN-NXTBZVMJSA-O
MW418.45 g/mol
LogP2.85
Rot. Bonds5

About N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide

N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide (PubChem CID 126062489) has the molecular formula C24H21FN3O3+ and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
PubChem CID126062489
Molecular FormulaC24H21FN3O3+
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC NameN-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H20FN3O3/c1-31-20-13-9-18(10-14-20)23(29)26-21-22(17-5-3-2-4-6-17)28(27-24(21)30)15-16-7-11-19(25)12-8-16/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22-/m0/s1
InChIKeyGEHVTBRZMXULDN-NXTBZVMJSA-O
XLogP2.85
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide 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,4R,5R)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062821
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673
4-fluoro-N-[(1Z,4S,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067209
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079126
N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062931
4-chloro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126064862
4-fluoro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126062365
N-[(1Z,4R,5S)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126066828
N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126059098
N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126059094
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

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide (CID 126062489) is N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The InChIKey is GEHVTBRZMXULDN-NXTBZVMJSA-O. The full InChI is InChI=1S/C24H20FN3O3/c1-31-20-13-9-18(10-14-20)23(29)26-21-22(17-5-3-2-4-6-17)28(27-24(21)30)15-16-7-11-19(25)12-8-16/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22-/m0/s1.
What are the key properties of N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide has a molecular weight of 418.45 g/mol, XLogP of 2.85, 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-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 126062489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).