3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide

C9H14F3N3O2S — CID 104854793

IUPAC3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NC(C)CC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S/c1-5(4-9(10,11)12)15-18(16,17)8-6(2)13-14-7(8)3/h5,15H,4H2,1-3H3,(H,13,14)
InChIKeyHYYLWMBDFYQBSG-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.65
Rot. Bonds4

About 3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide

3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide (PubChem CID 104854793) has the molecular formula C9H14F3N3O2S and a molecular weight of 285.29 g/mol. Its IUPAC name is 3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide
PubChem CID104854793
Molecular FormulaC9H14F3N3O2S
Molecular Weight285.29 g/mol
Exact Mass285.08
IUPAC Name3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NC(C)CC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S/c1-5(4-9(10,11)12)15-18(16,17)8-6(2)13-14-7(8)3/h5,15H,4H2,1-3H3,(H,13,14)
InChIKeyHYYLWMBDFYQBSG-UHFFFAOYSA-N
XLogP1.65
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide (CID 104854793) is 3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)NC(C)CC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide?
The InChIKey is HYYLWMBDFYQBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S/c1-5(4-9(10,11)12)15-18(16,17)8-6(2)13-14-7(8)3/h5,15H,4H2,1-3H3,(H,13,14).
What are the key properties of 3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide?
3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide has a molecular weight of 285.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 104854793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).