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

C12H13BrN2O3S — CID 747358

IUPAC1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)n1nc(C)cc1C
InChIInChI=1S/C12H13BrN2O3S/c1-8-6-9(2)15(14-8)19(16,17)12-7-10(13)4-5-11(12)18-3/h4-7H,1-3H3
InChIKeyOGIOETOLLHCSAJ-UHFFFAOYSA-N
MW345.22 g/mol
LogP2.51
Rot. Bonds3

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

1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole (PubChem CID 747358) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole
PubChem CID747358
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)n1nc(C)cc1C
InChIInChI=1S/C12H13BrN2O3S/c1-8-6-9(2)15(14-8)19(16,17)12-7-10(13)4-5-11(12)18-3/h4-7H,1-3H3
InChIKeyOGIOETOLLHCSAJ-UHFFFAOYSA-N
XLogP2.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole (CID 747358) is 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole is COc1ccc(Br)cc1S(=O)(=O)n1nc(C)cc1C.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The InChIKey is OGIOETOLLHCSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-8-6-9(2)15(14-8)19(16,17)12-7-10(13)4-5-11(12)18-3/h4-7H,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole has a molecular weight of 345.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole is sourced from PubChem (CID 747358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).