1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone

C22H19Cl2F4N3O4S — CID 123370958

About 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone

1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone (PubChem CID 123370958) has the molecular formula C22H19Cl2F4N3O4S and a molecular weight of 568.38 g/mol. Its IUPAC name is 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone.

Molecular Properties

• Compound Name: 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone
• PubChem CID: 123370958
• Molecular Formula: C22H19Cl2F4N3O4S
• Molecular Weight: 568.38 g/mol
• Exact Mass: 567.04
• IUPAC Name: 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone
• SMILES: CS(=O)(=O)CC(=O)N1COCc2cc(C3CC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)N=N3)ccc2C1
• InChI: InChI=1S/C22H19Cl2F4N3O4S/c1-36(33,34)10-19(32)31-8-13-3-2-12(4-14(13)9-35-11-31)18-7-21(30-29-18,22(26,27)28)15-5-16(23)20(25)17(24)6-15/h2-6,18H,7-11H2,1H3
• InChIKey: UPOFOTWHTMIOKT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.38
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone?

The IUPAC name of 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone (CID 123370958) is 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone.

What is the SMILES notation for 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone?

The canonical SMILES for 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1COCc2cc(C3CC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)N=N3)ccc2C1.

What is the InChIKey of 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone?

The InChIKey is UPOFOTWHTMIOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F4N3O4S/c1-36(33,34)10-19(32)31-8-13-3-2-12(4-14(13)9-35-11-31)18-7-21(30-29-18,22(26,27)28)15-5-16(23)20(25)17(24)6-15/h2-6,18H,7-11H2,1H3.

What are the key properties of 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone?

1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone has a molecular weight of 568.38 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-3,5-dihydro-1H-2,4-benzoxazepin-4-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 123370958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).