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

C26H20Cl3N3O2 — CID 139231667

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

4-[[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 139231667) has the molecular formula C26H20Cl3N3O2 and a molecular weight of 512.82 g/mol. Its IUPAC name is 4-[[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
• PubChem CID: 139231667
• Molecular Formula: C26H20Cl3N3O2
• Molecular Weight: 512.82 g/mol
• Exact Mass: 511.06
• IUPAC Name: 4-[[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1Cl)N1C(=O)C(Cl)C1c1ccccc1Cl
• InChI: InChI=1S/C26H20Cl3N3O2/c1-15-21(25(33)32(30-15)16-9-3-2-4-10-16)23(17-11-5-7-13-19(17)27)31-24(22(29)26(31)34)18-12-6-8-14-20(18)28/h2-14,22-24,30H,1H3
• InChIKey: BZJZVANNQAFQME-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 58.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.82
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The IUPAC name of 4-[[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 139231667) is 4-[[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

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

The canonical SMILES for 4-[[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1Cl)N1C(=O)C(Cl)C1c1ccccc1Cl.

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

The InChIKey is BZJZVANNQAFQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3N3O2/c1-15-21(25(33)32(30-15)16-9-3-2-4-10-16)23(17-11-5-7-13-19(17)27)31-24(22(29)26(31)34)18-12-6-8-14-20(18)28/h2-14,22-24,30H,1H3.

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

4-[[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 512.82 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 139231667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).