1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one

C25H26Cl2FN3O2 — CID 118259688

About 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one

1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one (PubChem CID 118259688) has the molecular formula C25H26Cl2FN3O2 and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one
• PubChem CID: 118259688
• Molecular Formula: C25H26Cl2FN3O2
• Molecular Weight: 490.41 g/mol
• Exact Mass: 489.14
• IUPAC Name: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CC2(C1)OCc1cc(C3=NN(C)C(C)(c4cc(Cl)c(F)c(Cl)c4)C3)ccc12
• InChI: InChI=1S/C25H26Cl2FN3O2/c1-14(2)23(32)31-12-25(13-31)18-6-5-15(7-16(18)11-33-25)21-10-24(3,30(4)29-21)17-8-19(26)22(28)20(27)9-17/h5-9,14H,10-13H2,1-4H3
• InChIKey: PWJXHWCZHGWONL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one (CID 118259688) is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC2(C1)OCc1cc(C3=NN(C)C(C)(c4cc(Cl)c(F)c(Cl)c4)C3)ccc12.

What is the InChIKey of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

The InChIKey is PWJXHWCZHGWONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O2/c1-14(2)23(32)31-12-25(13-31)18-6-5-15(7-16(18)11-33-25)21-10-24(3,30(4)29-21)17-8-19(26)22(28)20(27)9-17/h5-9,14H,10-13H2,1-4H3.

What are the key properties of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one has a molecular weight of 490.41 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-1,5-dimethyl-4H-pyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118259688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).