4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole

C13H14BrClN2O2S — CID 2820495

IUPAC4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole
SMILESCc1nn(CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1Br
InChIInChI=1S/C13H14BrClN2O2S/c1-9-13(14)10(2)17(16-9)7-8-20(18,19)12-5-3-11(15)4-6-12/h3-6H,7-8H2,1-2H3
InChIKeyHORXPJNSRKQMMQ-UHFFFAOYSA-N
MW377.69 g/mol
LogP3.39
Rot. Bonds4

About 4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole

4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole (PubChem CID 2820495) has the molecular formula C13H14BrClN2O2S and a molecular weight of 377.69 g/mol. Its IUPAC name is 4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole
PubChem CID2820495
Molecular FormulaC13H14BrClN2O2S
Molecular Weight377.69 g/mol
Exact Mass375.96
IUPAC Name4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole
SMILESCc1nn(CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1Br
InChIInChI=1S/C13H14BrClN2O2S/c1-9-13(14)10(2)17(16-9)7-8-20(18,19)12-5-3-11(15)4-6-12/h3-6H,7-8H2,1-2H3
InChIKeyHORXPJNSRKQMMQ-UHFFFAOYSA-N
XLogP3.39
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.69
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole (CID 2820495) is 4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole is Cc1nn(CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1Br.
What is the InChIKey of 4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole?
The InChIKey is HORXPJNSRKQMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2S/c1-9-13(14)10(2)17(16-9)7-8-20(18,19)12-5-3-11(15)4-6-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole?
4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole has a molecular weight of 377.69 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 2820495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).