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

C10H19F3N4OSSi — CID 150266832

IUPAC3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole
SMILESCC(C)(C)[Si](C)(C)N=S(N)(=O)c1nn(C(F)F)cc1F
InChIInChI=1S/C10H19F3N4OSSi/c1-10(2,3)20(4,5)16-19(14,18)8-7(11)6-17(15-8)9(12)13/h6,9H,1-5H3,(H2,14,16,18)
InChIKeyGCSIVQMEHVRCSG-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.12
Rot. Bonds3

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

3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole (PubChem CID 150266832) has the molecular formula C10H19F3N4OSSi and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole.

Molecular Properties

Compound Name3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole
PubChem CID150266832
Molecular FormulaC10H19F3N4OSSi
Molecular Weight328.44 g/mol
Exact Mass328.10
IUPAC Name3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole
SMILESCC(C)(C)[Si](C)(C)N=S(N)(=O)c1nn(C(F)F)cc1F
InChIInChI=1S/C10H19F3N4OSSi/c1-10(2,3)20(4,5)16-19(14,18)8-7(11)6-17(15-8)9(12)13/h6,9H,1-5H3,(H2,14,16,18)
InChIKeyGCSIVQMEHVRCSG-UHFFFAOYSA-N
XLogP3.12
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.12
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-(difluoromethyl)-4-fluoropyrazole?
The IUPAC name of 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole (CID 150266832) is 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole.
What is the SMILES notation for 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole?
The canonical SMILES for 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole is CC(C)(C)[Si](C)(C)N=S(N)(=O)c1nn(C(F)F)cc1F.
What is the InChIKey of 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole?
The InChIKey is GCSIVQMEHVRCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N4OSSi/c1-10(2,3)20(4,5)16-19(14,18)8-7(11)6-17(15-8)9(12)13/h6,9H,1-5H3,(H2,14,16,18).
What are the key properties of 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole?
3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole has a molecular weight of 328.44 g/mol, XLogP of 3.12, 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-(difluoromethyl)-4-fluoropyrazole is sourced from PubChem (CID 150266832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).