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

C24H21BrN3O3+ — CID 126062931

IUPACN-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H20BrN3O3/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+/m1/s1
InChIKeyHGEMFLYPWDBYGT-WXUIRWOTSA-O
MW479.35 g/mol
LogP3.47
Rot. Bonds5

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

N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide (PubChem CID 126062931) has the molecular formula C24H21BrN3O3+ and a molecular weight of 479.35 g/mol. Its IUPAC name is N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
PubChem CID126062931
Molecular FormulaC24H21BrN3O3+
Molecular Weight479.35 g/mol
Exact Mass478.08
IUPAC NameN-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H20BrN3O3/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+/m1/s1
InChIKeyHGEMFLYPWDBYGT-WXUIRWOTSA-O
XLogP3.47
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 53.47
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-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079126
N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062489
4-chloro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126064862
N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126065178
N-[(1Z,4R,5R)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062821
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
4-fluoro-N-[(1Z,4S,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067209

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide (CID 126062931) is N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The InChIKey is HGEMFLYPWDBYGT-WXUIRWOTSA-O. The full InChI is InChI=1S/C24H20BrN3O3/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+/m1/s1.
What are the key properties of N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide has a molecular weight of 479.35 g/mol, XLogP of 3.47, 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-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 126062931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).