3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C₂₃H₂₀ClF₃N₂O₃ — CID 171779191

About 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 171779191) has the molecular formula C₂₃H₂₀ClF₃N₂O₃ and a molecular weight of 464.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• PubChem CID: 171779191
• Molecular Formula: C₂₃H₂₀ClF₃N₂O₃
• Molecular Weight: 464.87 g/mol
• Exact Mass: 464.11
• IUPAC Name: 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• SMILES: Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(C#CCCCO)c1O
• InChI: InChI=1S/C23H20ClF3N2O3/c1-29-19(13-21(28-29)23(25,26)27)17-10-11-20(18(22(17)31)5-3-2-4-12-30)32-14-15-6-8-16(24)9-7-15/h6-11,13,30-31H,2,4,12,14H2,1H3
• InChIKey: ZWYRNIWRVHBTQE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 67.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.87
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 171779191) is 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

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

The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(C#CCCCO)c1O.

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

The InChIKey is ZWYRNIWRVHBTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3/c1-29-19(13-21(28-29)23(25,26)27)17-10-11-20(18(22(17)31)5-3-2-4-12-30)32-14-15-6-8-16(24)9-7-15/h6-11,13,30-31H,2,4,12,14H2,1H3.

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

3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 464.87 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 171779191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171779191 — identifiers, structure, computed properties (public domain)

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