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

C25H23ClN3O3+ — CID 126063710

IUPACN-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
SMILESCOc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O3/c1-16-3-7-19(8-4-16)24(30)27-22-23(18-9-13-21(32-2)14-10-18)29(28-25(22)31)15-17-5-11-20(26)12-6-17/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23-/m0/s1
InChIKeyJRGROZKRZOXDKF-WAUWHALJSA-O
MW448.93 g/mol
LogP3.67
Rot. Bonds5

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

N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide (PubChem CID 126063710) has the molecular formula C25H23ClN3O3+ and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
PubChem CID126063710
Molecular FormulaC25H23ClN3O3+
Molecular Weight448.93 g/mol
Exact Mass448.14
IUPAC NameN-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
SMILESCOc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O3/c1-16-3-7-19(8-4-16)24(30)27-22-23(18-9-13-21(32-2)14-10-18)29(28-25(22)31)15-17-5-11-20(26)12-6-17/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23-/m0/s1
InChIKeyJRGROZKRZOXDKF-WAUWHALJSA-O
XLogP3.67
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.67
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,4S,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126064373
N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061162
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063824
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,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,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062780
4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide
CID 126068614
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079126
4-chloro-N-[(1Z,4R,5S)-1-[(4-fluorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126066637

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The IUPAC name of N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide (CID 126063710) is N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The canonical SMILES for N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide is COc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The InChIKey is JRGROZKRZOXDKF-WAUWHALJSA-O. The full InChI is InChI=1S/C25H22ClN3O3/c1-16-3-7-19(8-4-16)24(30)27-22-23(18-9-13-21(32-2)14-10-18)29(28-25(22)31)15-17-5-11-20(26)12-6-17/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23-/m0/s1.
What are the key properties of N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide has a molecular weight of 448.93 g/mol, XLogP of 3.67, 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-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide is sourced from PubChem (CID 126063710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).