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

C25H23ClN3O3+ — CID 126080182

IUPACN-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCOc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1
InChIInChI=1S/C25H22ClN3O3/c1-16-6-5-8-18(14-16)24(30)27-22-23(17-10-12-20(32-2)13-11-17)29(28-25(22)31)15-19-7-3-4-9-21(19)26/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23+/m1/s1
InChIKeyTWTRGMAVPQFQHH-WSBKAMHLSA-O
MW448.93 g/mol
LogP3.67
Rot. Bonds5

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

N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (PubChem CID 126080182) has the molecular formula C25H23ClN3O3+ and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
PubChem CID126080182
Molecular FormulaC25H23ClN3O3+
Molecular Weight448.93 g/mol
Exact Mass448.14
IUPAC NameN-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCOc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1
InChIInChI=1S/C25H22ClN3O3/c1-16-6-5-8-18(14-16)24(30)27-22-23(17-10-12-20(32-2)13-11-17)29(28-25(22)31)15-19-7-3-4-9-21(19)26/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23+/m1/s1
InChIKeyTWTRGMAVPQFQHH-WSBKAMHLSA-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,4R,5R)-5-(4-methoxyphenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126067338
N-[(1Z,4S,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065825
N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126077178
N-[(1Z,4S,5S)-5-(4-methoxyphenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126077183
N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126059269
N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126059267
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060774
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,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126063976
N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126059297

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The IUPAC name of N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (CID 126080182) is N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is COc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1.
What is the InChIKey of N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The InChIKey is TWTRGMAVPQFQHH-WSBKAMHLSA-O. The full InChI is InChI=1S/C25H22ClN3O3/c1-16-6-5-8-18(14-16)24(30)27-22-23(17-10-12-20(32-2)13-11-17)29(28-25(22)31)15-19-7-3-4-9-21(19)26/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23+/m1/s1.
What are the key properties of N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-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,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is sourced from PubChem (CID 126080182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).