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

C12H20F3N3O2S — CID 60959938

IUPAC3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H20F3N3O2S/c1-5-10(6-2)18(7-12(13,14)15)21(19,20)11-8(3)16-17-9(11)4/h10H,5-7H2,1-4H3,(H,16,17)
InChIKeyQFXQIXBCAJKJIN-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.77
Rot. Bonds6

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

3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide (PubChem CID 60959938) has the molecular formula C12H20F3N3O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
PubChem CID60959938
Molecular FormulaC12H20F3N3O2S
Molecular Weight327.37 g/mol
Exact Mass327.12
IUPAC Name3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H20F3N3O2S/c1-5-10(6-2)18(7-12(13,14)15)21(19,20)11-8(3)16-17-9(11)4/h10H,5-7H2,1-4H3,(H,16,17)
InChIKeyQFXQIXBCAJKJIN-UHFFFAOYSA-N
XLogP2.77
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide (CID 60959938) is 3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide is CCC(CC)N(CC(F)(F)F)S(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of 3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is QFXQIXBCAJKJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2S/c1-5-10(6-2)18(7-12(13,14)15)21(19,20)11-8(3)16-17-9(11)4/h10H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 327.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 60959938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).