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

C12H12BrFN2OS — CID 114644217

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
SMILESCn1ncc(Br)c1C(O)CSc1ccccc1F
InChIInChI=1S/C12H12BrFN2OS/c1-16-12(8(13)6-15-16)10(17)7-18-11-5-3-2-4-9(11)14/h2-6,10,17H,7H2,1H3
InChIKeyMJHSFMUHOCGWLE-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.15
Rot. Bonds4

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

1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol (PubChem CID 114644217) has the molecular formula C12H12BrFN2OS and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
PubChem CID114644217
Molecular FormulaC12H12BrFN2OS
Molecular Weight331.21 g/mol
Exact Mass329.98
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
SMILESCn1ncc(Br)c1C(O)CSc1ccccc1F
InChIInChI=1S/C12H12BrFN2OS/c1-16-12(8(13)6-15-16)10(17)7-18-11-5-3-2-4-9(11)14/h2-6,10,17H,7H2,1H3
InChIKeyMJHSFMUHOCGWLE-UHFFFAOYSA-N
XLogP3.15
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.15
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-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol (CID 114644217) is 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol is Cn1ncc(Br)c1C(O)CSc1ccccc1F.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The InChIKey is MJHSFMUHOCGWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2OS/c1-16-12(8(13)6-15-16)10(17)7-18-11-5-3-2-4-9(11)14/h2-6,10,17H,7H2,1H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol has a molecular weight of 331.21 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol is sourced from PubChem (CID 114644217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).