(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol

C13H10BrFN2OS — CID 105132489

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol
SMILESCn1ncc(Br)c1C(O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C13H10BrFN2OS/c1-17-12(9(14)6-16-17)13(18)11-5-7-4-8(15)2-3-10(7)19-11/h2-6,13,18H,1H3
InChIKeyOZALJRUKPYFVLX-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.62
Rot. Bonds2

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

(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol (PubChem CID 105132489) has the molecular formula C13H10BrFN2OS and a molecular weight of 341.21 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol
PubChem CID105132489
Molecular FormulaC13H10BrFN2OS
Molecular Weight341.21 g/mol
Exact Mass339.97
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol
SMILESCn1ncc(Br)c1C(O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C13H10BrFN2OS/c1-17-12(9(14)6-16-17)13(18)11-5-7-4-8(15)2-3-10(7)19-11/h2-6,13,18H,1H3
InChIKeyOZALJRUKPYFVLX-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-Fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103027812
1-(5-Fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103027848
1-(6-Fluoro-1-benzothiophen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103027995
1-(5-Fluoro-1-benzothiophen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103028030
(5-Fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-3-yl)methanol
CID 103138856
(5-Fluoro-1-benzothiophen-2-yl)-(1-propylpyrazol-4-yl)methanol
CID 105080761
(1-Ethylpyrazol-4-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol
CID 105081817
1-(5-Fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol
CID 105082723
2-(1-Ethylpyrazol-4-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanol
CID 105082837
(5-Fluoro-1-benzothiophen-2-yl)-(2-propylpyrazol-3-yl)methanol
CID 105098016
(2-Ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol
CID 105098161
1-(5-Fluoro-1-benzothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 105103397

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol (CID 105132489) is (4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol is Cn1ncc(Br)c1C(O)c1cc2cc(F)ccc2s1.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol?
The InChIKey is OZALJRUKPYFVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2OS/c1-17-12(9(14)6-16-17)13(18)11-5-7-4-8(15)2-3-10(7)19-11/h2-6,13,18H,1H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol?
(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol has a molecular weight of 341.21 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 105132489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).