1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol

C14H16BrFN2OS — CID 114644213

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
SMILESCC(C)n1ncc(Br)c1C(O)CSc1ccccc1F
InChIInChI=1S/C14H16BrFN2OS/c1-9(2)18-14(10(15)7-17-18)12(19)8-20-13-6-4-3-5-11(13)16/h3-7,9,12,19H,8H2,1-2H3
InChIKeyANJCEPDMBBTAEH-UHFFFAOYSA-N
MW359.26 g/mol
LogP4.19
Rot. Bonds5

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

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol (PubChem CID 114644213) has the molecular formula C14H16BrFN2OS and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
PubChem CID114644213
Molecular FormulaC14H16BrFN2OS
Molecular Weight359.26 g/mol
Exact Mass358.02
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
SMILESCC(C)n1ncc(Br)c1C(O)CSc1ccccc1F
InChIInChI=1S/C14H16BrFN2OS/c1-9(2)18-14(10(15)7-17-18)12(19)8-20-13-6-4-3-5-11(13)16/h3-7,9,12,19H,8H2,1-2H3
InChIKeyANJCEPDMBBTAEH-UHFFFAOYSA-N
XLogP4.19
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-phenylethanol
CID 114635561
[2-(2-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)ethyl]hydrazine
CID 105238052
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-chloro-6-fluorophenyl)ethanol
CID 114643528
[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]hydrazine
CID 105236300
(2-bromo-6-fluorophenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanol
CID 114885779
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)pentan-1-ol
CID 114635608
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)hexan-1-ol
CID 114635708
2-(4-bromophenyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)ethanol
CID 114642929
(4-bromo-3-fluorophenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanol
CID 114637315
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methylphenyl)propan-1-ol
CID 105128368
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 114648607
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-cyclopentylethanol
CID 115835453

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol (CID 114644213) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol is CC(C)n1ncc(Br)c1C(O)CSc1ccccc1F.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The InChIKey is ANJCEPDMBBTAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2OS/c1-9(2)18-14(10(15)7-17-18)12(19)8-20-13-6-4-3-5-11(13)16/h3-7,9,12,19H,8H2,1-2H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol has a molecular weight of 359.26 g/mol, XLogP of 4.19, 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-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol is sourced from PubChem (CID 114644213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).