1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol

C13H8Cl2F6N2OS — CID 22618617

IUPAC1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol
SMILESCC(O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1SC(F)(F)F
InChIInChI=1S/C13H8Cl2F6N2OS/c1-5(24)10-9(25-13(19,20)21)4-23(22-10)11-7(14)2-6(3-8(11)15)12(16,17)18/h2-5,24H,1H3
InChIKeyHZRHSSNACSMSRF-UHFFFAOYSA-N
MW425.18 g/mol
LogP5.86
Rot. Bonds3

About 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol

1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol (PubChem CID 22618617) has the molecular formula C13H8Cl2F6N2OS and a molecular weight of 425.18 g/mol. Its IUPAC name is 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol
PubChem CID22618617
Molecular FormulaC13H8Cl2F6N2OS
Molecular Weight425.18 g/mol
Exact Mass423.96
IUPAC Name1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol
SMILESCC(O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1SC(F)(F)F
InChIInChI=1S/C13H8Cl2F6N2OS/c1-5(24)10-9(25-13(19,20)21)4-23(22-10)11-7(14)2-6(3-8(11)15)12(16,17)18/h2-5,24H,1H3
InChIKeyHZRHSSNACSMSRF-UHFFFAOYSA-N
XLogP5.86
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.18
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol?
The IUPAC name of 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol (CID 22618617) is 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol.
What is the SMILES notation for 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol?
The canonical SMILES for 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol is CC(O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1SC(F)(F)F.
What is the InChIKey of 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol?
The InChIKey is HZRHSSNACSMSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F6N2OS/c1-5(24)10-9(25-13(19,20)21)4-23(22-10)11-7(14)2-6(3-8(11)15)12(16,17)18/h2-5,24H,1H3.
What are the key properties of 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol?
1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol has a molecular weight of 425.18 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]ethanol is sourced from PubChem (CID 22618617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).