4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole

C12H13BrN2O2S — CID 898254

IUPAC4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole
SMILESCc1cc(C)c(S(=O)(=O)n2cc(Br)cn2)c(C)c1
InChIInChI=1S/C12H13BrN2O2S/c1-8-4-9(2)12(10(3)5-8)18(16,17)15-7-11(13)6-14-15/h4-7H,1-3H3
InChIKeyDVMSWMBLCZSTPH-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.81
Rot. Bonds2

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

4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole (PubChem CID 898254) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole
PubChem CID898254
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole
SMILESCc1cc(C)c(S(=O)(=O)n2cc(Br)cn2)c(C)c1
InChIInChI=1S/C12H13BrN2O2S/c1-8-4-9(2)12(10(3)5-8)18(16,17)15-7-11(13)6-14-15/h4-7H,1-3H3
InChIKeyDVMSWMBLCZSTPH-UHFFFAOYSA-N
XLogP2.81
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,2,4,6-tetramethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
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4-Bromo-1-(phenylsulfonyl)pyrazole
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4-iodo-1-tosyl-1H-pyrazole
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1-((2,5-dimethylphenyl)sulfonyl)-1H-pyrazole
CID 16004554
4-Methyl-1-(4-methylphenyl)sulfonylpyrazole
CID 14361422
5-iodo-1-tosyl-1H-pyrazole
CID 15932794
1-(4-Tert-butylphenyl)sulfonylpyrazole
CID 843460
4-bromo-1-tosyl-1H-pyrazole
CID 14041591
1-(Benzenesulfonyl)-4-methylpyrazole
CID 14361426
4-Fluoro-1-tosyl-1H-pyrazole
CID 92133379
4-fluoro-2,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 107326922

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole?
The IUPAC name of 4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole (CID 898254) is 4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole.
What is the SMILES notation for 4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole?
The canonical SMILES for 4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole is Cc1cc(C)c(S(=O)(=O)n2cc(Br)cn2)c(C)c1.
What is the InChIKey of 4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole?
The InChIKey is DVMSWMBLCZSTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-8-4-9(2)12(10(3)5-8)18(16,17)15-7-11(13)6-14-15/h4-7H,1-3H3.
What are the key properties of 4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole?
4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole has a molecular weight of 329.22 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,4,6-trimethylphenyl)sulfonylpyrazole is sourced from PubChem (CID 898254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).