4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole

C12H10BrF3N2O2S — CID 166100340

IUPAC4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(C)c1Br
InChIInChI=1S/C12H10BrF3N2O2S/c1-7-11(13)8(2)18(17-7)21(19,20)10-5-3-9(4-6-10)12(14,15)16/h3-6H,1-2H3
InChIKeyMXFCSHRCBDRGCQ-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.52
Rot. Bonds2

About 4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole

4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole (PubChem CID 166100340) has the molecular formula C12H10BrF3N2O2S and a molecular weight of 383.19 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole
PubChem CID166100340
Molecular FormulaC12H10BrF3N2O2S
Molecular Weight383.19 g/mol
Exact Mass381.96
IUPAC Name4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(C)c1Br
InChIInChI=1S/C12H10BrF3N2O2S/c1-7-11(13)8(2)18(17-7)21(19,20)10-5-3-9(4-6-10)12(14,15)16/h3-6H,1-2H3
InChIKeyMXFCSHRCBDRGCQ-UHFFFAOYSA-N
XLogP3.52
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.52
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-[4-(trifluoromethyl)phenyl]sulfonylpyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole (CID 166100340) is 4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole is Cc1nn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole?
The InChIKey is MXFCSHRCBDRGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2S/c1-7-11(13)8(2)18(17-7)21(19,20)10-5-3-9(4-6-10)12(14,15)16/h3-6H,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole?
4-bromo-3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole has a molecular weight of 383.19 g/mol, XLogP of 3.52, 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-[4-(trifluoromethyl)phenyl]sulfonylpyrazole is sourced from PubChem (CID 166100340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).