1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone

C23H22Cl2FN3O4S — CID 118259685

About 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone

1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone (PubChem CID 118259685) has the molecular formula C23H22Cl2FN3O4S and a molecular weight of 526.42 g/mol. Its IUPAC name is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone.

Molecular Properties

• Compound Name: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
• PubChem CID: 118259685
• Molecular Formula: C23H22Cl2FN3O4S
• Molecular Weight: 526.42 g/mol
• Exact Mass: 525.07
• IUPAC Name: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
• SMILES: CC1(c2cc(Cl)c(F)c(Cl)c2)CC(c2ccc3c(c2)COC32CN(C(=O)CS(C)(=O)=O)C2)=NN1
• InChI: InChI=1S/C23H22Cl2FN3O4S/c1-22(15-6-17(24)21(26)18(25)7-15)8-19(27-28-22)13-3-4-16-14(5-13)9-33-23(16)11-29(12-23)20(30)10-34(2,31)32/h3-7,28H,8-12H2,1-2H3
• InChIKey: KPDXOHGAKKGJQG-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
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-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?

The IUPAC name of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone (CID 118259685) is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone.

What is the SMILES notation for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?

The canonical SMILES for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone is CC1(c2cc(Cl)c(F)c(Cl)c2)CC(c2ccc3c(c2)COC32CN(C(=O)CS(C)(=O)=O)C2)=NN1.

What is the InChIKey of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?

The InChIKey is KPDXOHGAKKGJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O4S/c1-22(15-6-17(24)21(26)18(25)7-15)8-19(27-28-22)13-3-4-16-14(5-13)9-33-23(16)11-29(12-23)20(30)10-34(2,31)32/h3-7,28H,8-12H2,1-2H3.

What are the key properties of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?

1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone has a molecular weight of 526.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 118259685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).