1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol

C12H13FN2OS — CID 63835203

IUPAC1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
SMILESCC(O)c1ccc(Sc2cnn(C)c2)c(F)c1
InChIInChI=1S/C12H13FN2OS/c1-8(16)9-3-4-12(11(13)5-9)17-10-6-14-15(2)7-10/h3-8,16H,1-2H3
InChIKeyDWXUDSIYNOUYOS-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.76
Rot. Bonds3

About 1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol

1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol (PubChem CID 63835203) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
PubChem CID63835203
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
SMILESCC(O)c1ccc(Sc2cnn(C)c2)c(F)c1
InChIInChI=1S/C12H13FN2OS/c1-8(16)9-3-4-12(11(13)5-9)17-10-6-14-15(2)7-10/h3-8,16H,1-2H3
InChIKeyDWXUDSIYNOUYOS-UHFFFAOYSA-N
XLogP2.76
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
The IUPAC name of 1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol (CID 63835203) is 1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol.
What is the SMILES notation for 1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
The canonical SMILES for 1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol is CC(O)c1ccc(Sc2cnn(C)c2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
The InChIKey is DWXUDSIYNOUYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-8(16)9-3-4-12(11(13)5-9)17-10-6-14-15(2)7-10/h3-8,16H,1-2H3.
What are the key properties of 1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol has a molecular weight of 252.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol is sourced from PubChem (CID 63835203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).