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

C12H17BrN2OS2 — CID 113299251

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2SCCSC2C)c1Br
InChIInChI=1S/C12H17BrN2OS2/c1-7-11(13)9(15(3)14-7)6-10(16)12-8(2)17-4-5-18-12/h8,12H,4-6H2,1-3H3
InChIKeyCSHVQILMBQIXCE-UHFFFAOYSA-N
MW349.32 g/mol
LogP2.84
Rot. Bonds3

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

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone (PubChem CID 113299251) has the molecular formula C12H17BrN2OS2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
PubChem CID113299251
Molecular FormulaC12H17BrN2OS2
Molecular Weight349.32 g/mol
Exact Mass348.00
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2SCCSC2C)c1Br
InChIInChI=1S/C12H17BrN2OS2/c1-7-11(13)9(15(3)14-7)6-10(16)12-8(2)17-4-5-18-12/h8,12H,4-6H2,1-3H3
InChIKeyCSHVQILMBQIXCE-UHFFFAOYSA-N
XLogP2.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.84
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-(3-methyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone (CID 113299251) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone is Cc1nn(C)c(CC(=O)C2SCCSC2C)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The InChIKey is CSHVQILMBQIXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS2/c1-7-11(13)9(15(3)14-7)6-10(16)12-8(2)17-4-5-18-12/h8,12H,4-6H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone has a molecular weight of 349.32 g/mol, XLogP of 2.84, 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-(3-methyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 113299251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).