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

C24H19ClF6N2O2 — CID 171779146

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779146) has the molecular formula C24H19ClF6N2O2 and a molecular weight of 516.87 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• PubChem CID: 171779146
• Molecular Formula: C24H19ClF6N2O2
• Molecular Weight: 516.87 g/mol
• Exact Mass: 516.10
• IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• SMILES: CC(C)(O)CCC#Cc1ccc(-c2cc(C(F)(F)F)[nH]n2)c(O)c1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H19ClF6N2O2/c1-22(2,35)10-4-3-5-13-6-8-15(18-12-19(33-32-18)24(29,30)31)21(34)20(13)14-7-9-17(25)16(11-14)23(26,27)28/h6-9,11-12,34-35H,4,10H2,1-2H3,(H,32,33)
• InChIKey: DTHUZTUKPARGFB-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 69.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.87
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779146) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

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

The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is CC(C)(O)CCC#Cc1ccc(-c2cc(C(F)(F)F)[nH]n2)c(O)c1-c1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is DTHUZTUKPARGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF6N2O2/c1-22(2,35)10-4-3-5-13-6-8-15(18-12-19(33-32-18)24(29,30)31)21(34)20(13)14-7-9-17(25)16(11-14)23(26,27)28/h6-9,11-12,34-35H,4,10H2,1-2H3,(H,32,33).

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 516.87 g/mol, XLogP of 7.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 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-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).