2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol

C13H15F2N3OS — CID 64828956

IUPAC2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNc2ccccc2SC(F)F)cn1
InChIInChI=1S/C13H15F2N3OS/c14-13(15)20-12-4-2-1-3-11(12)16-7-10-8-17-18(9-10)5-6-19/h1-4,8-9,13,16,19H,5-7H2
InChIKeyZKBDCBWKWRQLEV-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.80
Rot. Bonds7

About 2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol

2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol (PubChem CID 64828956) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol
PubChem CID64828956
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNc2ccccc2SC(F)F)cn1
InChIInChI=1S/C13H15F2N3OS/c14-13(15)20-12-4-2-1-3-11(12)16-7-10-8-17-18(9-10)5-6-19/h1-4,8-9,13,16,19H,5-7H2
InChIKeyZKBDCBWKWRQLEV-UHFFFAOYSA-N
XLogP2.80
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol (CID 64828956) is 2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol is OCCn1cc(CNc2ccccc2SC(F)F)cn1.
What is the InChIKey of 2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol?
The InChIKey is ZKBDCBWKWRQLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c14-13(15)20-12-4-2-1-3-11(12)16-7-10-8-17-18(9-10)5-6-19/h1-4,8-9,13,16,19H,5-7H2.
What are the key properties of 2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol?
2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol has a molecular weight of 299.35 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(difluoromethylsulfanyl)anilino]methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 64828956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).