2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol

C13H13F3N2OS — CID 63894927

IUPAC2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
SMILESCn1cc(CC(O)c2ccc(SC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H13F3N2OS/c1-18-8-9(7-17-18)6-12(19)10-2-4-11(5-3-10)20-13(14,15)16/h2-5,7-8,12,19H,6H2,1H3
InChIKeyUWRPZMYHSBMWES-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.31
Rot. Bonds4

About 2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol

2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol (PubChem CID 63894927) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
PubChem CID63894927
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
SMILESCn1cc(CC(O)c2ccc(SC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H13F3N2OS/c1-18-8-9(7-17-18)6-12(19)10-2-4-11(5-3-10)20-13(14,15)16/h2-5,7-8,12,19H,6H2,1H3
InChIKeyUWRPZMYHSBMWES-UHFFFAOYSA-N
XLogP3.31
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-Trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol
CID 134859427
(1R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylpyrazol-1-yl)ethanol
CID 164638336
[1-Methyl-4-(trifluoromethyl)pyrazol-5-yl]-phenylmethanol
CID 102385474
2,2,2-trifluoro-1-[2-(1-methyl-1H-pyrazol-4-yl)-phenyl]-ethanol
CID 66742969
(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)methanol
CID 71541689
(2-Fluorophenyl)-(1-propan-2-ylpyrazol-4-yl)methanol
CID 108385000
(1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259142
[2-Fluoro-4-[(1-methylpyrazol-4-yl)methyl]phenyl]methanol
CID 139540175
[2,6-Difluoro-4-(1-methylpyrazol-4-yl)phenyl]methanol
CID 146501222
2,2,2-Trifluoro-1-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]phenyl]ethanol
CID 170756622
2,2-Difluoro-1-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]propan-1-ol
CID 170757284
[4-[1-(Trifluoromethyl)pyrazol-4-yl]phenyl]methanol
CID 170786855

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol (CID 63894927) is 2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol is Cn1cc(CC(O)c2ccc(SC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
The InChIKey is UWRPZMYHSBMWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-18-8-9(7-17-18)6-12(19)10-2-4-11(5-3-10)20-13(14,15)16/h2-5,7-8,12,19H,6H2,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol has a molecular weight of 302.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 63894927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).