1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol

C14H13FN2OS — CID 105082723

IUPAC1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(CC(O)c2cc3cc(F)ccc3s2)cn1
InChIInChI=1S/C14H13FN2OS/c1-17-8-9(7-16-17)4-12(18)14-6-10-5-11(15)2-3-13(10)19-14/h2-3,5-8,12,18H,4H2,1H3
InChIKeyYPODZXRFTLEOCR-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.05
Rot. Bonds3

About 1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol

1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol (PubChem CID 105082723) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol
PubChem CID105082723
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(CC(O)c2cc3cc(F)ccc3s2)cn1
InChIInChI=1S/C14H13FN2OS/c1-17-8-9(7-16-17)4-12(18)14-6-10-5-11(15)2-3-13(10)19-14/h2-3,5-8,12,18H,4H2,1H3
InChIKeyYPODZXRFTLEOCR-UHFFFAOYSA-N
XLogP3.05
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(2-thienyl)methanol
CID 16190164
(1R)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 55240061
(1R)-1-[2-fluoro-6-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 55240252
4-Fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 60872719
(1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 63835113
1-[3-Fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 63835203
1-[2-Fluoro-6-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 63835537
[5-Fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanol
CID 63835709
1-[5-Fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 63836000
(1-Propylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63893578
2-(1-Methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 63894927
(1-Methylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63895307

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol (CID 105082723) is 1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol is Cn1cc(CC(O)c2cc3cc(F)ccc3s2)cn1.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol?
The InChIKey is YPODZXRFTLEOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-17-8-9(7-16-17)4-12(18)14-6-10-5-11(15)2-3-13(10)19-14/h2-3,5-8,12,18H,4H2,1H3.
What are the key properties of 1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol?
1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol has a molecular weight of 276.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol is sourced from PubChem (CID 105082723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).