[2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate

C23H23F4N3O3 — CID 91565801

About [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate

[2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate (PubChem CID 91565801) has the molecular formula C23H23F4N3O3 and a molecular weight of 465.45 g/mol. Its IUPAC name is [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate.

Molecular Properties

• Compound Name: [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate
• PubChem CID: 91565801
• Molecular Formula: C23H23F4N3O3
• Molecular Weight: 465.45 g/mol
• Exact Mass: 465.17
• IUPAC Name: [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate
• SMILES: CCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1CCCOc1cccc(OC(C)=O)c1F
• InChI: InChI=1S/C23H23F4N3O3/c1-3-6-18-16(14-30(29-18)21-11-10-17(13-28-21)23(25,26)27)7-5-12-32-19-8-4-9-20(22(19)24)33-15(2)31/h4,8-11,13-14H,3,5-7,12H2,1-2H3
• InChIKey: GKRUTQNRTWXUBP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.45
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?

The IUPAC name of [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate (CID 91565801) is [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate.

What is the SMILES notation for [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?

The canonical SMILES for [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate is CCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1CCCOc1cccc(OC(C)=O)c1F.

What is the InChIKey of [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?

The InChIKey is GKRUTQNRTWXUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O3/c1-3-6-18-16(14-30(29-18)21-11-10-17(13-28-21)23(25,26)27)7-5-12-32-19-8-4-9-20(22(19)24)33-15(2)31/h4,8-11,13-14H,3,5-7,12H2,1-2H3.

What are the key properties of [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?

[2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate has a molecular weight of 465.45 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate is sourced from PubChem (CID 91565801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).