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

C27H28N3O6+ — CID 126080948

IUPACN-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O6/c1-33-20-10-6-18(7-11-20)25-24(28-26(31)19-8-12-21(34-2)13-9-19)27(32)29-30(25)16-17-5-14-22(35-3)23(15-17)36-4/h5-16,24-25H,1-4H3,(H-,28,29,31,32)/p+1/b30-16-/t24-,25+/m0/s1
InChIKeyVONMPFUIQURPDM-SMAHKZHFSA-O
MW490.54 g/mol
LogP2.74
Rot. Bonds8

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

N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide (PubChem CID 126080948) has the molecular formula C27H28N3O6+ and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
PubChem CID126080948
Molecular FormulaC27H28N3O6+
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC NameN-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O6/c1-33-20-10-6-18(7-11-20)25-24(28-26(31)19-8-12-21(34-2)13-9-19)27(32)29-30(25)16-17-5-14-22(35-3)23(15-17)36-4/h5-16,24-25H,1-4H3,(H-,28,29,31,32)/p+1/b30-16-/t24-,25+/m0/s1
InChIKeyVONMPFUIQURPDM-SMAHKZHFSA-O
XLogP2.74
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126059361
N-[(1Z,4R,5S)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126059360
4-fluoro-N-[(1Z,4S,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067209
N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061162
4-chloro-N-[(1Z,4R,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126068228
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673
N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126062789
N-[(1Z,4S,5R)-5-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126062777
N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126067099
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)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062821

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide (CID 126080948) is N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The InChIKey is VONMPFUIQURPDM-SMAHKZHFSA-O. The full InChI is InChI=1S/C27H27N3O6/c1-33-20-10-6-18(7-11-20)25-24(28-26(31)19-8-12-21(34-2)13-9-19)27(32)29-30(25)16-17-5-14-22(35-3)23(15-17)36-4/h5-16,24-25H,1-4H3,(H-,28,29,31,32)/p+1/b30-16-/t24-,25+/m0/s1.
What are the key properties of N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide has a molecular weight of 490.54 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4S,5R)-1-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 126080948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).