3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide

C9H14F3N3O2S — CID 115519864

IUPAC3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide
SMILESCc1nn(CCCC(F)(F)F)c(C)c1S(N)(=O)=O
InChIInChI=1S/C9H14F3N3O2S/c1-6-8(18(13,16)17)7(2)15(14-6)5-3-4-9(10,11)12/h3-5H2,1-2H3,(H2,13,16,17)
InChIKeyMGWUOYWBEOATNK-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.49
Rot. Bonds4

About 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide

3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide (PubChem CID 115519864) has the molecular formula C9H14F3N3O2S and a molecular weight of 285.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide
PubChem CID115519864
Molecular FormulaC9H14F3N3O2S
Molecular Weight285.29 g/mol
Exact Mass285.08
IUPAC Name3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide
SMILESCc1nn(CCCC(F)(F)F)c(C)c1S(N)(=O)=O
InChIInChI=1S/C9H14F3N3O2S/c1-6-8(18(13,16)17)7(2)15(14-6)5-3-4-9(10,11)12/h3-5H2,1-2H3,(H2,13,16,17)
InChIKeyMGWUOYWBEOATNK-UHFFFAOYSA-N
XLogP1.49
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide (CID 115519864) is 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide is Cc1nn(CCCC(F)(F)F)c(C)c1S(N)(=O)=O.
What is the InChIKey of 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide?
The InChIKey is MGWUOYWBEOATNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S/c1-6-8(18(13,16)17)7(2)15(14-6)5-3-4-9(10,11)12/h3-5H2,1-2H3,(H2,13,16,17).
What are the key properties of 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide?
3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide has a molecular weight of 285.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 115519864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).