[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone

C24H19ClF3N3O3 — CID 162600645

About [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone

[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone (PubChem CID 162600645) has the molecular formula C24H19ClF3N3O3 and a molecular weight of 489.88 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone
• PubChem CID: 162600645
• Molecular Formula: C24H19ClF3N3O3
• Molecular Weight: 489.88 g/mol
• Exact Mass: 489.11
• IUPAC Name: [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone
• SMILES: O=C(c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1)N1CC2CCC23OC3C1
• InChI: InChI=1S/C24H19ClF3N3O3/c25-16-4-2-5-17(10-16)31-20(14-3-1-6-18(9-14)33-24(26,27)28)11-19(29-31)22(32)30-12-15-7-8-23(15)21(13-30)34-23/h1-6,9-11,15,21H,7-8,12-13H2
• InChIKey: ZAUCSSLZMKWIRE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 59.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.88
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone?

The IUPAC name of [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone (CID 162600645) is [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone.

What is the SMILES notation for [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone?

The canonical SMILES for [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone is O=C(c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1)N1CC2CCC23OC3C1.

What is the InChIKey of [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone?

The InChIKey is ZAUCSSLZMKWIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O3/c25-16-4-2-5-17(10-16)31-20(14-3-1-6-18(9-14)33-24(26,27)28)11-19(29-31)22(32)30-12-15-7-8-23(15)21(13-30)34-23/h1-6,9-11,15,21H,7-8,12-13H2.

What are the key properties of [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone?

[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone has a molecular weight of 489.88 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone is sourced from PubChem (CID 162600645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).