2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone

C11H15BrN2O3S — CID 113289661

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H15BrN2O3S/c1-7-11(12)9(14(2)13-7)5-10(15)8-3-4-18(16,17)6-8/h8H,3-6H2,1-2H3
InChIKeyDXZYIXFNYWNDKS-UHFFFAOYSA-N
MW335.22 g/mol
LogP1.04
Rot. Bonds3

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone (PubChem CID 113289661) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone
PubChem CID113289661
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H15BrN2O3S/c1-7-11(12)9(14(2)13-7)5-10(15)8-3-4-18(16,17)6-8/h8H,3-6H2,1-2H3
InChIKeyDXZYIXFNYWNDKS-UHFFFAOYSA-N
XLogP1.04
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone (CID 113289661) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone is Cc1nn(C)c(CC(=O)C2CCS(=O)(=O)C2)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The InChIKey is DXZYIXFNYWNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-7-11(12)9(14(2)13-7)5-10(15)8-3-4-18(16,17)6-8/h8H,3-6H2,1-2H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone has a molecular weight of 335.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone is sourced from PubChem (CID 113289661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).