1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol

C15H15FN2OS — CID 103027812

IUPAC1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCn1cc(CCC(O)c2cc3ccc(F)cc3s2)cn1
InChIInChI=1S/C15H15FN2OS/c1-18-9-10(8-17-18)2-5-13(19)15-6-11-3-4-12(16)7-14(11)20-15/h3-4,6-9,13,19H,2,5H2,1H3
InChIKeyPXGRAGDYFLGNQQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.44
Rot. Bonds4

About 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol

1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol (PubChem CID 103027812) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
PubChem CID103027812
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCn1cc(CCC(O)c2cc3ccc(F)cc3s2)cn1
InChIInChI=1S/C15H15FN2OS/c1-18-9-10(8-17-18)2-5-13(19)15-6-11-3-4-12(16)7-14(11)20-15/h3-4,6-9,13,19H,2,5H2,1H3
InChIKeyPXGRAGDYFLGNQQ-UHFFFAOYSA-N
XLogP3.44
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
(1-Ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63895685
2-(1-Ethylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 63895875

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol (CID 103027812) is 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol.
What is the SMILES notation for 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The canonical SMILES for 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol is Cn1cc(CCC(O)c2cc3ccc(F)cc3s2)cn1.
What is the InChIKey of 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The InChIKey is PXGRAGDYFLGNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-18-9-10(8-17-18)2-5-13(19)15-6-11-3-4-12(16)7-14(11)20-15/h3-4,6-9,13,19H,2,5H2,1H3.
What are the key properties of 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol has a molecular weight of 290.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol is sourced from PubChem (CID 103027812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).