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

C24H19ClF6N2O2 — CID 171779146

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCC(C)(O)CCC#Cc1ccc(-c2cc(C(F)(F)F)[nH]n2)c(O)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=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)
InChIKeyDTHUZTUKPARGFB-UHFFFAOYSA-N
MW516.87 g/mol
LogP7.04
Rot. Bonds4

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 Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779146
Molecular FormulaC24H19ClF6N2O2
Molecular Weight516.87 g/mol
Exact Mass516.10
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCC(C)(O)CCC#Cc1ccc(-c2cc(C(F)(F)F)[nH]n2)c(O)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=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)
InChIKeyDTHUZTUKPARGFB-UHFFFAOYSA-N
XLogP7.04
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.87
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).