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

C11H18F3N3O2S — CID 60959810

IUPACN-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C11H18F3N3O2S/c1-4-5-6-17(7-11(12,13)14)20(18,19)10-8(2)15-16-9(10)3/h4-7H2,1-3H3,(H,15,16)
InChIKeySOMALFMAEMVAHR-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.38
Rot. Bonds6

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

N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide (PubChem CID 60959810) has the molecular formula C11H18F3N3O2S and a molecular weight of 313.35 g/mol. Its IUPAC name is N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
PubChem CID60959810
Molecular FormulaC11H18F3N3O2S
Molecular Weight313.35 g/mol
Exact Mass313.11
IUPAC NameN-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C11H18F3N3O2S/c1-4-5-6-17(7-11(12,13)14)20(18,19)10-8(2)15-16-9(10)3/h4-7H2,1-3H3,(H,15,16)
InChIKeySOMALFMAEMVAHR-UHFFFAOYSA-N
XLogP2.38
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide (CID 60959810) is N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide is CCCCN(CC(F)(F)F)S(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is SOMALFMAEMVAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2S/c1-4-5-6-17(7-11(12,13)14)20(18,19)10-8(2)15-16-9(10)3/h4-7H2,1-3H3,(H,15,16).
What are the key properties of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 313.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 60959810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).