3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole

C11H21F3N4OSSi — CID 151424458

IUPAC3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole
SMILESCC(F)(F)n1cc(F)c(S(N)(=O)=N[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C11H21F3N4OSSi/c1-10(2,3)21(5,6)17-20(15,19)9-8(12)7-18(16-9)11(4,13)14/h7H,1-6H3,(H2,15,17,19)
InChIKeyPBFPVSVEJAXYTJ-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.30
Rot. Bonds3

About 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole

3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole (PubChem CID 151424458) has the molecular formula C11H21F3N4OSSi and a molecular weight of 342.46 g/mol. Its IUPAC name is 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole.

Molecular Properties

Compound Name3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole
PubChem CID151424458
Molecular FormulaC11H21F3N4OSSi
Molecular Weight342.46 g/mol
Exact Mass342.12
IUPAC Name3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole
SMILESCC(F)(F)n1cc(F)c(S(N)(=O)=N[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C11H21F3N4OSSi/c1-10(2,3)21(5,6)17-20(15,19)9-8(12)7-18(16-9)11(4,13)14/h7H,1-6H3,(H2,15,17,19)
InChIKeyPBFPVSVEJAXYTJ-UHFFFAOYSA-N
XLogP3.30
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole?
The IUPAC name of 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole (CID 151424458) is 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole.
What is the SMILES notation for 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole?
The canonical SMILES for 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole is CC(F)(F)n1cc(F)c(S(N)(=O)=N[Si](C)(C)C(C)(C)C)n1.
What is the InChIKey of 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole?
The InChIKey is PBFPVSVEJAXYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4OSSi/c1-10(2,3)21(5,6)17-20(15,19)9-8(12)7-18(16-9)11(4,13)14/h7H,1-6H3,(H2,15,17,19).
What are the key properties of 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole?
3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole has a molecular weight of 342.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole is sourced from PubChem (CID 151424458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).