N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide

C12H13BrFN3O2S — CID 104779597

IUPACN-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFN3O2S/c1-7-12(8(2)17(3)15-7)20(18,19)16-9-4-5-11(14)10(13)6-9/h4-6,16H,1-3H3
InChIKeyJUVVVMYYUOCTQB-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.74
Rot. Bonds3

About N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide

N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 104779597) has the molecular formula C12H13BrFN3O2S and a molecular weight of 362.22 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID104779597
Molecular FormulaC12H13BrFN3O2S
Molecular Weight362.22 g/mol
Exact Mass360.99
IUPAC NameN-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFN3O2S/c1-7-12(8(2)17(3)15-7)20(18,19)16-9-4-5-11(14)10(13)6-9/h4-6,16H,1-3H3
InChIKeyJUVVVMYYUOCTQB-UHFFFAOYSA-N
XLogP2.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 8823248
N-(4-bromo-2,6-difluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 65499921
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-(2,4-dibromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22773601
N-(2,4-difluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22773457
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22202693
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22203236
N-[4-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]phenyl]acetamide
CID 22774832
N-(3-amino-5-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 107334292
N-(3-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 53076151
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62061884

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 104779597) is N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is JUVVVMYYUOCTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2S/c1-7-12(8(2)17(3)15-7)20(18,19)16-9-4-5-11(14)10(13)6-9/h4-6,16H,1-3H3.
What are the key properties of N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 362.22 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 104779597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).