4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole

C14H17BrN2O2S — CID 1292991

IUPAC4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole
SMILESCc1cc(C)c(S(=O)(=O)n2nc(C)c(Br)c2C)c(C)c1
InChIInChI=1S/C14H17BrN2O2S/c1-8-6-9(2)14(10(3)7-8)20(18,19)17-12(5)13(15)11(4)16-17/h6-7H,1-5H3
InChIKeyRQTFAUWUKYKNMF-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.42
Rot. Bonds2

About 4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole

4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole (PubChem CID 1292991) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole
PubChem CID1292991
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole
SMILESCc1cc(C)c(S(=O)(=O)n2nc(C)c(Br)c2C)c(C)c1
InChIInChI=1S/C14H17BrN2O2S/c1-8-6-9(2)14(10(3)7-8)20(18,19)17-12(5)13(15)11(4)16-17/h6-7H,1-5H3
InChIKeyRQTFAUWUKYKNMF-UHFFFAOYSA-N
XLogP3.42
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole (CID 1292991) is 4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole is Cc1cc(C)c(S(=O)(=O)n2nc(C)c(Br)c2C)c(C)c1.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole?
The InChIKey is RQTFAUWUKYKNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-8-6-9(2)14(10(3)7-8)20(18,19)17-12(5)13(15)11(4)16-17/h6-7H,1-5H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole?
4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole has a molecular weight of 357.27 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole is sourced from PubChem (CID 1292991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).