4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole

C12H13BrN2O2S — CID 22200723

IUPAC4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(Br)cn2)cc1
InChIInChI=1S/C12H13BrN2O2S/c1-9(2)10-3-5-12(6-4-10)18(16,17)15-8-11(13)7-14-15/h3-9H,1-2H3
InChIKeyGTRSLOIDAQGNNF-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.01
Rot. Bonds3

About 4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole

4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole (PubChem CID 22200723) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole
PubChem CID22200723
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(Br)cn2)cc1
InChIInChI=1S/C12H13BrN2O2S/c1-9(2)10-3-5-12(6-4-10)18(16,17)15-8-11(13)7-14-15/h3-9H,1-2H3
InChIKeyGTRSLOIDAQGNNF-UHFFFAOYSA-N
XLogP3.01
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole?
The IUPAC name of 4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole (CID 22200723) is 4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole.
What is the SMILES notation for 4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole?
The canonical SMILES for 4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole is CC(C)c1ccc(S(=O)(=O)n2cc(Br)cn2)cc1.
What is the InChIKey of 4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole?
The InChIKey is GTRSLOIDAQGNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-9(2)10-3-5-12(6-4-10)18(16,17)15-8-11(13)7-14-15/h3-9H,1-2H3.
What are the key properties of 4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole?
4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole has a molecular weight of 329.22 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-propan-2-ylphenyl)sulfonylpyrazole is sourced from PubChem (CID 22200723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).