4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole

C8H13BrN2O3S — CID 167762345

IUPAC4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole
SMILESCOCCS(=O)(=O)Cc1nn(C)cc1Br
InChIInChI=1S/C8H13BrN2O3S/c1-11-5-7(9)8(10-11)6-15(12,13)4-3-14-2/h5H,3-4,6H2,1-2H3
InChIKeyXUAHVZWELHNGIN-UHFFFAOYSA-N
MW297.17 g/mol
LogP0.74
Rot. Bonds5

About 4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole

4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole (PubChem CID 167762345) has the molecular formula C8H13BrN2O3S and a molecular weight of 297.17 g/mol. Its IUPAC name is 4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole
PubChem CID167762345
Molecular FormulaC8H13BrN2O3S
Molecular Weight297.17 g/mol
Exact Mass295.98
IUPAC Name4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole
SMILESCOCCS(=O)(=O)Cc1nn(C)cc1Br
InChIInChI=1S/C8H13BrN2O3S/c1-11-5-7(9)8(10-11)6-15(12,13)4-3-14-2/h5H,3-4,6H2,1-2H3
InChIKeyXUAHVZWELHNGIN-UHFFFAOYSA-N
XLogP0.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole?
The IUPAC name of 4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole (CID 167762345) is 4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole?
The canonical SMILES for 4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole is COCCS(=O)(=O)Cc1nn(C)cc1Br.
What is the InChIKey of 4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole?
The InChIKey is XUAHVZWELHNGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O3S/c1-11-5-7(9)8(10-11)6-15(12,13)4-3-14-2/h5H,3-4,6H2,1-2H3.
What are the key properties of 4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole?
4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole has a molecular weight of 297.17 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole is sourced from PubChem (CID 167762345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).