2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C₂₅H₂₁ClF₆N₂O₂ — CID 171779180

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 171779180) has the molecular formula C₂₅H₂₁ClF₆N₂O₂ and a molecular weight of 530.90 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• PubChem CID: 171779180
• Molecular Formula: C₂₅H₂₁ClF₆N₂O₂
• Molecular Weight: 530.90 g/mol
• Exact Mass: 530.12
• IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• SMILES: Cn1nc(C(F)(F)F)cc1-c1ccc(C#CCCC(C)(C)O)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C25H21ClF6N2O2/c1-23(2,36)11-5-4-6-14-7-9-16(19-13-20(25(30,31)32)33-34(19)3)22(35)21(14)15-8-10-18(26)17(12-15)24(27,28)29/h7-10,12-13,35-36H,5,11H2,1-3H3
• InChIKey: RACROZRWIDOOJB-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 58.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.90
LogP ≤ 5	7.05
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 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 171779180) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(C#CCCC(C)(C)O)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.

What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The InChIKey is RACROZRWIDOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF6N2O2/c1-23(2,36)11-5-4-6-14-7-9-16(19-13-20(25(30,31)32)33-34(19)3)22(35)21(14)15-8-10-18(26)17(12-15)24(27,28)29/h7-10,12-13,35-36H,5,11H2,1-3H3.

What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 530.90 g/mol, XLogP of 7.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 171779180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171779180 — identifiers, structure, computed properties (public domain)

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