2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol

C11H17ClN2O2S — CID 79963689

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol
SMILESCc1nn(C)c(CC(O)C2CSCCO2)c1Cl
InChIInChI=1S/C11H17ClN2O2S/c1-7-11(12)8(14(2)13-7)5-9(15)10-6-17-4-3-16-10/h9-10,15H,3-6H2,1-2H3
InChIKeyRNCHBQVTPLXLFI-UHFFFAOYSA-N
MW276.79 g/mol
LogP1.42
Rot. Bonds3

About 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol (PubChem CID 79963689) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol
PubChem CID79963689
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol
SMILESCc1nn(C)c(CC(O)C2CSCCO2)c1Cl
InChIInChI=1S/C11H17ClN2O2S/c1-7-11(12)8(14(2)13-7)5-9(15)10-6-17-4-3-16-10/h9-10,15H,3-6H2,1-2H3
InChIKeyRNCHBQVTPLXLFI-UHFFFAOYSA-N
XLogP1.42
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79962616
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-methylmorpholin-2-yl)ethanamine
CID 79093524
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(4-methylthiomorpholin-3-yl)ethanol
CID 103595562
2-(5-fluoro-2-methylphenyl)-1-(1,4-oxathian-2-yl)ethanol
CID 105373529
1-(1,4-oxathian-2-yl)-2-(1,2-thiazol-5-yl)ethanol
CID 164654930
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine
CID 80621779
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603689
[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylmorpholin-2-yl)ethyl]hydrazine
CID 105247717
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79962612
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105106613
2-(2-chloro-6-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanol
CID 79963503
2-(4-bromo-2-chlorophenyl)-1-(1,4-oxathian-2-yl)ethanol
CID 113471227

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol (CID 79963689) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol is Cc1nn(C)c(CC(O)C2CSCCO2)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol?
The InChIKey is RNCHBQVTPLXLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S/c1-7-11(12)8(14(2)13-7)5-9(15)10-6-17-4-3-16-10/h9-10,15H,3-6H2,1-2H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol has a molecular weight of 276.79 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol is sourced from PubChem (CID 79963689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).