1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide

C11H14F3N3O2S — CID 71997739

IUPAC1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
SMILESC#CCN(CC(F)(F)F)S(=O)(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C11H14F3N3O2S/c1-4-5-16(8-11(12,13)14)20(18,19)10-6-15-17(7-10)9(2)3/h1,6-7,9H,5,8H2,2-3H3
InChIKeyUHEUTRHXKPATFK-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.65
Rot. Bonds5

About 1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide

1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide (PubChem CID 71997739) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
PubChem CID71997739
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
SMILESC#CCN(CC(F)(F)F)S(=O)(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C11H14F3N3O2S/c1-4-5-16(8-11(12,13)14)20(18,19)10-6-15-17(7-10)9(2)3/h1,6-7,9H,5,8H2,2-3H3
InChIKeyUHEUTRHXKPATFK-UHFFFAOYSA-N
XLogP1.65
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide?
The IUPAC name of 1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide (CID 71997739) is 1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide is C#CCN(CC(F)(F)F)S(=O)(=O)c1cnn(C(C)C)c1.
What is the InChIKey of 1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide?
The InChIKey is UHEUTRHXKPATFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-4-5-16(8-11(12,13)14)20(18,19)10-6-15-17(7-10)9(2)3/h1,6-7,9H,5,8H2,2-3H3.
What are the key properties of 1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide?
1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide has a molecular weight of 309.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 71997739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).