2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol

C13H13F3N2OS — CID 82869200

IUPAC2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
SMILESCn1ccc(CC(O)c2ccc(SC(F)(F)F)cc2)n1
InChIInChI=1S/C13H13F3N2OS/c1-18-7-6-10(17-18)8-12(19)9-2-4-11(5-3-9)20-13(14,15)16/h2-7,12,19H,8H2,1H3
InChIKeyVANABRDTDXBVHW-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.31
Rot. Bonds4

About 2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol

2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol (PubChem CID 82869200) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
PubChem CID82869200
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
SMILESCn1ccc(CC(O)c2ccc(SC(F)(F)F)cc2)n1
InChIInChI=1S/C13H13F3N2OS/c1-18-7-6-10(17-18)8-12(19)9-2-4-11(5-3-9)20-13(14,15)16/h2-7,12,19H,8H2,1H3
InChIKeyVANABRDTDXBVHW-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

Analyze 2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol (CID 82869200) is 2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol is Cn1ccc(CC(O)c2ccc(SC(F)(F)F)cc2)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
The InChIKey is VANABRDTDXBVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-18-7-6-10(17-18)8-12(19)9-2-4-11(5-3-9)20-13(14,15)16/h2-7,12,19H,8H2,1H3.
What are the key properties of 2-(1-methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
2-(1-methylpyrazol-3-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-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 82869200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).