1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole

C12H13BrN2O2S — CID 762298

IUPAC1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)c2cc(Br)ccc2C)n1
InChIInChI=1S/C12H13BrN2O2S/c1-8-4-5-11(13)7-12(8)18(16,17)15-10(3)6-9(2)14-15/h4-7H,1-3H3
InChIKeyFPXCSSWHBBQLRI-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.81
Rot. Bonds2

About 1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole

1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole (PubChem CID 762298) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole
PubChem CID762298
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)c2cc(Br)ccc2C)n1
InChIInChI=1S/C12H13BrN2O2S/c1-8-4-5-11(13)7-12(8)18(16,17)15-10(3)6-9(2)14-15/h4-7H,1-3H3
InChIKeyFPXCSSWHBBQLRI-UHFFFAOYSA-N
XLogP2.81
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole (CID 762298) is 1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole is Cc1cc(C)n(S(=O)(=O)c2cc(Br)ccc2C)n1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole?
The InChIKey is FPXCSSWHBBQLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-8-4-5-11(13)7-12(8)18(16,17)15-10(3)6-9(2)14-15/h4-7H,1-3H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole?
1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole has a molecular weight of 329.22 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole is sourced from PubChem (CID 762298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).