1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol

C13H14BrFN2OS — CID 114644211

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
SMILESCCn1ncc(Br)c1C(O)CSc1ccccc1F
InChIInChI=1S/C13H14BrFN2OS/c1-2-17-13(9(14)7-16-17)11(18)8-19-12-6-4-3-5-10(12)15/h3-7,11,18H,2,8H2,1H3
InChIKeyMAXGWXGUFSJTSL-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.63
Rot. Bonds5

About 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol

1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol (PubChem CID 114644211) has the molecular formula C13H14BrFN2OS and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
PubChem CID114644211
Molecular FormulaC13H14BrFN2OS
Molecular Weight345.24 g/mol
Exact Mass344.00
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
SMILESCCn1ncc(Br)c1C(O)CSc1ccccc1F
InChIInChI=1S/C13H14BrFN2OS/c1-2-17-13(9(14)7-16-17)11(18)8-19-12-6-4-3-5-10(12)15/h3-7,11,18H,2,8H2,1H3
InChIKeyMAXGWXGUFSJTSL-UHFFFAOYSA-N
XLogP3.63
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol (CID 114644211) is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol is CCn1ncc(Br)c1C(O)CSc1ccccc1F.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The InChIKey is MAXGWXGUFSJTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2OS/c1-2-17-13(9(14)7-16-17)11(18)8-19-12-6-4-3-5-10(12)15/h3-7,11,18H,2,8H2,1H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol has a molecular weight of 345.24 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol is sourced from PubChem (CID 114644211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).