4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C28H26ClN3O4 — CID 139231669

About 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 139231669) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
• PubChem CID: 139231669
• Molecular Formula: C28H26ClN3O4
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.16
• IUPAC Name: 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
• SMILES: COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)N2C(=O)C(Cl)C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H26ClN3O4/c1-17-23(27(33)32(30-17)20-7-5-4-6-8-20)25(18-9-13-21(35-2)14-10-18)31-26(24(29)28(31)34)19-11-15-22(36-3)16-12-19/h4-16,24-26,30H,1-3H3
• InChIKey: BGCLLFBZTYFWAD-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The IUPAC name of 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 139231669) is 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

What is the SMILES notation for 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The canonical SMILES for 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)N2C(=O)C(Cl)C2c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The InChIKey is BGCLLFBZTYFWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c1-17-23(27(33)32(30-17)20-7-5-4-6-8-20)25(18-9-13-21(35-2)14-10-18)31-26(24(29)28(31)34)19-11-15-22(36-3)16-12-19/h4-16,24-26,30H,1-3H3.

What are the key properties of 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 503.99 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 139231669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).