4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide

C28H30N3O3+ — CID 126068614

About 4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide

4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126068614) has the molecular formula C28H30N3O3+ and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide
• PubChem CID: 126068614
• Molecular Formula: C28H30N3O3+
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.23
• IUPAC Name: 4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide
• SMILES: COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H29N3O3/c1-18(2)21-11-7-20(8-12-21)17-31-26(22-9-5-19(3)6-10-22)25(28(33)30-31)29-27(32)23-13-15-24(34-4)16-14-23/h5-18,25-26H,1-4H3,(H-,29,30,32,33)/p+1/b31-17-/t25-,26-/m1/s1
• InChIKey: QEPVIGHQQNJYEM-PUOSSFLQSA-O
• XLogP: 4.14
• TPSA: 70.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide?

The IUPAC name of 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) is 4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide.

What is the SMILES notation for 4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide?

The canonical SMILES for 4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide is COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(C)cc2)cc1.

What is the InChIKey of 4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide?

The InChIKey is QEPVIGHQQNJYEM-PUOSSFLQSA-O. The full InChI is InChI=1S/C28H29N3O3/c1-18(2)21-11-7-20(8-12-21)17-31-26(22-9-5-19(3)6-10-22)25(28(33)30-31)29-27(32)23-13-15-24(34-4)16-14-23/h5-18,25-26H,1-4H3,(H-,29,30,32,33)/p+1/b31-17-/t25-,26-/m1/s1.

What are the key properties of 4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide?

4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 456.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126068614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).