1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol

C12H20N2O3S — CID 113289702

IUPAC1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol
SMILESCCn1nc(C)cc1CC(O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O3S/c1-3-14-11(6-9(2)13-14)7-12(15)10-4-5-18(16,17)8-10/h6,10,12,15H,3-5,7-8H2,1-2H3
InChIKeyNKQNWPIOTJMLSA-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.55
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol

1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol (PubChem CID 113289702) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol
PubChem CID113289702
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol
SMILESCCn1nc(C)cc1CC(O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O3S/c1-3-14-11(6-9(2)13-14)7-12(15)10-4-5-18(16,17)8-10/h6,10,12,15H,3-5,7-8H2,1-2H3
InChIKeyNKQNWPIOTJMLSA-UHFFFAOYSA-N
XLogP0.55
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 115337039
1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105108962
3-[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
CID 79452321
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-methylpyrazin-2-yl)ethanol
CID 105109618
1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol
CID 66461707
1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol
CID 103454836
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(4-propylmorpholin-2-yl)ethanol
CID 79669879
1-(2,5-dimethylfuran-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol
CID 115816374
1-(3-bromo-2-pyridinyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol
CID 113398309
1-cyclopentyl-3-(2-ethyl-5-methylpyrazol-3-yl)-N-propylpropan-2-amine
CID 105002712
2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336404
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)ethanol
CID 114554068

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol (CID 113289702) is 1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol is CCn1nc(C)cc1CC(O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol?
The InChIKey is NKQNWPIOTJMLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-14-11(6-9(2)13-14)7-12(15)10-4-5-18(16,17)8-10/h6,10,12,15H,3-5,7-8H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol?
1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol has a molecular weight of 272.37 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol is sourced from PubChem (CID 113289702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).