2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone

C11H16N2O3S — CID 105083234

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone
SMILESCCn1cc(C(=O)CC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H16N2O3S/c1-2-13-7-10(6-12-13)11(14)5-9-3-4-17(15,16)8-9/h6-7,9H,2-5,8H2,1H3
InChIKeyWZDKRDOSLMLHGX-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.91
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone

2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone (PubChem CID 105083234) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone
PubChem CID105083234
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone
SMILESCCn1cc(C(=O)CC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H16N2O3S/c1-2-13-7-10(6-12-13)11(14)5-9-3-4-17(15,16)8-9/h6-7,9H,2-5,8H2,1H3
InChIKeyWZDKRDOSLMLHGX-UHFFFAOYSA-N
XLogP0.91
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone (CID 105083234) is 2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone is CCn1cc(C(=O)CC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone?
The InChIKey is WZDKRDOSLMLHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-13-7-10(6-12-13)11(14)5-9-3-4-17(15,16)8-9/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone?
2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone has a molecular weight of 256.33 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 105083234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).