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

C13H14ClFN2OS — CID 114644235

IUPAC1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol
SMILESCCn1ncc(Cl)c1C(O)CSc1ccc(F)cc1
InChIInChI=1S/C13H14ClFN2OS/c1-2-17-13(11(14)7-16-17)12(18)8-19-10-5-3-9(15)4-6-10/h3-7,12,18H,2,8H2,1H3
InChIKeyDOLHWLHAYJGLNK-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.52
Rot. Bonds5

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

1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol (PubChem CID 114644235) has the molecular formula C13H14ClFN2OS and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol
PubChem CID114644235
Molecular FormulaC13H14ClFN2OS
Molecular Weight300.79 g/mol
Exact Mass300.05
IUPAC Name1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol
SMILESCCn1ncc(Cl)c1C(O)CSc1ccc(F)cc1
InChIInChI=1S/C13H14ClFN2OS/c1-2-17-13(11(14)7-16-17)12(18)8-19-10-5-3-9(15)4-6-10/h3-7,12,18H,2,8H2,1H3
InChIKeyDOLHWLHAYJGLNK-UHFFFAOYSA-N
XLogP3.52
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Ethylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylethanol
CID 66051899
2-(2-Fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol
CID 66052682
2-(2-Fluorophenyl)sulfanyl-1-(2-propylpyrazol-3-yl)ethanol
CID 66053062
1-(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 66053066
1-(2-Ethylpyrazol-3-yl)-2-(4-fluorophenyl)sulfanylethanol
CID 66070344
2-(4-Fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol
CID 66070352
2-(4-Fluorophenyl)sulfanyl-1-(2-propylpyrazol-3-yl)ethanol
CID 66070556
1-(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 66071582
2-(3-Fluorophenyl)sulfanyl-1-(2-propylpyrazol-3-yl)ethanol
CID 66072062
2-(3-Fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol
CID 66072273
1-(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66072689
1-(2-Ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanylethanol
CID 66073301

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol?
The IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol (CID 114644235) is 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol?
The canonical SMILES for 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol is CCn1ncc(Cl)c1C(O)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol?
The InChIKey is DOLHWLHAYJGLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2OS/c1-2-17-13(11(14)7-16-17)12(18)8-19-10-5-3-9(15)4-6-10/h3-7,12,18H,2,8H2,1H3.
What are the key properties of 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol?
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol has a molecular weight of 300.79 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanylethanol is sourced from PubChem (CID 114644235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).