1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole

C11H11BrN2O3S — CID 6464094

IUPAC1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)n1cccn1
InChIInChI=1S/C11H11BrN2O3S/c1-8-6-10(17-2)11(7-9(8)12)18(15,16)14-5-3-4-13-14/h3-7H,1-2H3
InChIKeyVWLXOLNDVCGQNG-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.20
Rot. Bonds3

About 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole

1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole (PubChem CID 6464094) has the molecular formula C11H11BrN2O3S and a molecular weight of 331.19 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole
PubChem CID6464094
Molecular FormulaC11H11BrN2O3S
Molecular Weight331.19 g/mol
Exact Mass329.97
IUPAC Name1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)n1cccn1
InChIInChI=1S/C11H11BrN2O3S/c1-8-6-10(17-2)11(7-9(8)12)18(15,16)14-5-3-4-13-14/h3-7H,1-2H3
InChIKeyVWLXOLNDVCGQNG-UHFFFAOYSA-N
XLogP2.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.20
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-methoxy-4-methylphenyl)sulfonylpyrazole?
The IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole (CID 6464094) is 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole is COc1cc(C)c(Br)cc1S(=O)(=O)n1cccn1.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole?
The InChIKey is VWLXOLNDVCGQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3S/c1-8-6-10(17-2)11(7-9(8)12)18(15,16)14-5-3-4-13-14/h3-7H,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole?
1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrazole has a molecular weight of 331.19 g/mol, XLogP of 2.20, 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-methoxy-4-methylphenyl)sulfonylpyrazole is sourced from PubChem (CID 6464094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).