3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C25H23ClF3N3O2 — CID 171779160

About 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779160) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• PubChem CID: 171779160
• Molecular Formula: C25H23ClF3N3O2
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.14
• IUPAC Name: 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• SMILES: Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCN1CCCCC1
• InChI: InChI=1S/C25H23ClF3N3O2/c26-18-8-6-17(7-9-18)16-34-22-11-10-19(21-15-23(31-30-21)25(27,28)29)24(33)20(22)5-4-14-32-12-2-1-3-13-32/h6-11,15,33H,1-3,12-14,16H2,(H,30,31)
• InChIKey: FPHFGOOCUDTTJV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 61.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779160) is 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCN1CCCCC1.

What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The InChIKey is FPHFGOOCUDTTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c26-18-8-6-17(7-9-18)16-34-22-11-10-19(21-15-23(31-30-21)25(27,28)29)24(33)20(22)5-4-14-32-12-2-1-3-13-32/h6-11,15,33H,1-3,12-14,16H2,(H,30,31).

What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 489.93 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).