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

C25H23BrN3O3+ — CID 126059267

IUPACN-[(1Z,4S,5R)-1-[(4-bromophenyl)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\c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H22BrN3O3/c1-16-4-3-5-19(14-16)24(30)27-22-23(18-8-12-21(32-2)13-9-18)29(28-25(22)31)15-17-6-10-20(26)11-7-17/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23+/m0/s1
InChIKeyITWZSYBRMAUPAO-LMOLPZMTSA-O
MW493.38 g/mol
LogP3.78
Rot. Bonds5

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

N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (PubChem CID 126059267) has the molecular formula C25H23BrN3O3+ and a molecular weight of 493.38 g/mol. Its IUPAC name is N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
PubChem CID126059267
Molecular FormulaC25H23BrN3O3+
Molecular Weight493.38 g/mol
Exact Mass492.09
IUPAC NameN-[(1Z,4S,5R)-1-[(4-bromophenyl)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\c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H22BrN3O3/c1-16-4-3-5-19(14-16)24(30)27-22-23(18-8-12-21(32-2)13-9-18)29(28-25(22)31)15-17-6-10-20(26)11-7-17/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/p+1/b29-15-/t22-,23+/m0/s1
InChIKeyITWZSYBRMAUPAO-LMOLPZMTSA-O
XLogP3.78
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 53.78
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,5S)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126059269
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,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065825
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
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126067127
N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126067338
N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062931
N-[(1Z,4R,5S)-1-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126080182
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)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061162

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The IUPAC name of N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (CID 126059267) is N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[(1Z,4S,5R)-1-[(4-bromophenyl)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\c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The InChIKey is ITWZSYBRMAUPAO-LMOLPZMTSA-O. The full InChI is InChI=1S/C25H22BrN3O3/c1-16-4-3-5-19(14-16)24(30)27-22-23(18-8-12-21(32-2)13-9-18)29(28-25(22)31)15-17-6-10-20(26)11-7-17/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,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide has a molecular weight of 493.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is sourced from PubChem (CID 126059267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).