N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide

C13H13BrF3N3O2S — CID 8823248

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3N3O2S/c1-7-12(8(2)20(3)18-7)23(21,22)19-9-4-5-11(14)10(6-9)13(15,16)17/h4-6,19H,1-3H3
InChIKeyZQZCTTYJJPEOQE-UHFFFAOYSA-N
MW412.23 g/mol
LogP3.62
Rot. Bonds3

About N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 8823248) has the molecular formula C13H13BrF3N3O2S and a molecular weight of 412.23 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID8823248
Molecular FormulaC13H13BrF3N3O2S
Molecular Weight412.23 g/mol
Exact Mass410.99
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3N3O2S/c1-7-12(8(2)20(3)18-7)23(21,22)19-9-4-5-11(14)10(6-9)13(15,16)17/h4-6,19H,1-3H3
InChIKeyZQZCTTYJJPEOQE-UHFFFAOYSA-N
XLogP3.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 104779597
N-(5-bromonaphthalen-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 146022108
N-(3,5-dimethylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 3682880
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
N-(2,4-dibromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22773601
N-[4-bromo-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 3734435
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22202693
N-[4-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]phenyl]acetamide
CID 22774832
N-(4-bromo-2,6-difluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 65499921
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbenzenesulfonamide
CID 3706332
N-(4-acetylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 8822254
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62061884

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 8823248) is N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is ZQZCTTYJJPEOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O2S/c1-7-12(8(2)20(3)18-7)23(21,22)19-9-4-5-11(14)10(6-9)13(15,16)17/h4-6,19H,1-3H3.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 412.23 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 8823248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).