(2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol

C12H25FN4O2SSi — CID 154662131

IUPAC(2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol
SMILESC[C@H](O)Cn1cc(F)c(S(N)(=O)=N[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C12H25FN4O2SSi/c1-9(18)7-17-8-10(13)11(15-17)20(14,19)16-21(5,6)12(2,3)4/h8-9,18H,7H2,1-6H3,(H2,14,16,19)/t9-,20?/m0/s1
InChIKeyVJLQRFQKZWUFPT-KMYGYIBBSA-N
MW336.51 g/mol
LogP2.11
Rot. Bonds4

About (2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol

(2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol (PubChem CID 154662131) has the molecular formula C12H25FN4O2SSi and a molecular weight of 336.51 g/mol. Its IUPAC name is (2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol
PubChem CID154662131
Molecular FormulaC12H25FN4O2SSi
Molecular Weight336.51 g/mol
Exact Mass336.15
IUPAC Name(2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol
SMILESC[C@H](O)Cn1cc(F)c(S(N)(=O)=N[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C12H25FN4O2SSi/c1-9(18)7-17-8-10(13)11(15-17)20(14,19)16-21(5,6)12(2,3)4/h8-9,18H,7H2,1-6H3,(H2,14,16,19)/t9-,20?/m0/s1
InChIKeyVJLQRFQKZWUFPT-KMYGYIBBSA-N
XLogP2.11
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-1-(2-hydroxyethyl)pyrazole-3-sulfonamide
CID 146570537
N-tert-butyl-4-fluoro-1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfonamide
CID 146570568
N-tert-butyl-4-fluoro-1-(2-hydroxypropyl)pyrazole-3-sulfonamide
CID 146570571
4-fluoro-1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfonamide
CID 146570976
4-Fluoro-1-(2-hydroxypropyl)pyrazole-3-sulfonamide
CID 146570977
3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-cyclopropyl-4-fluoropyrazole
CID 149678525
3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-ethyl-4-fluoropyrazole
CID 150254558
3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(difluoromethyl)-4-fluoropyrazole
CID 150266832
3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-(1,1-difluoroethyl)-4-fluoropyrazole
CID 151424458
3-[[[Tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-1-ethyl-4-fluoropyrazole
CID 153588439
N-[tert-butyl(dimethyl)silyl]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrazole-3-sulfonamide
CID 153589410
3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrazole
CID 153589430

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol (CID 154662131) is (2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol is C[C@H](O)Cn1cc(F)c(S(N)(=O)=N[Si](C)(C)C(C)(C)C)n1.
What is the InChIKey of (2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol?
The InChIKey is VJLQRFQKZWUFPT-KMYGYIBBSA-N. The full InChI is InChI=1S/C12H25FN4O2SSi/c1-9(18)7-17-8-10(13)11(15-17)20(14,19)16-21(5,6)12(2,3)4/h8-9,18H,7H2,1-6H3,(H2,14,16,19)/t9-,20?/m0/s1.
What are the key properties of (2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol?
(2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol has a molecular weight of 336.51 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluoropyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 154662131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).