3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile

C17H20F3N3OSi — CID 172989981

IUPAC3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2cc(C#N)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C17H20F3N3OSi/c1-25(2,3)5-4-24-12-23-11-15(10-22-23)14-6-13(9-21)7-16(8-14)17(18,19)20/h6-8,10-11H,4-5,12H2,1-3H3
InChIKeyNXONPVYROVSNTM-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.75
Rot. Bonds6

About 3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile

3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile (PubChem CID 172989981) has the molecular formula C17H20F3N3OSi and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
PubChem CID172989981
Molecular FormulaC17H20F3N3OSi
Molecular Weight367.45 g/mol
Exact Mass367.13
IUPAC Name3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2cc(C#N)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C17H20F3N3OSi/c1-25(2,3)5-4-24-12-23-11-15(10-22-23)14-6-13(9-21)7-16(8-14)17(18,19)20/h6-8,10-11H,4-5,12H2,1-3H3
InChIKeyNXONPVYROVSNTM-UHFFFAOYSA-N
XLogP4.75
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile (CID 172989981) is 3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile is C[Si](C)(C)CCOCn1cc(-c2cc(C#N)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The InChIKey is NXONPVYROVSNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3OSi/c1-25(2,3)5-4-24-12-23-11-15(10-22-23)14-6-13(9-21)7-16(8-14)17(18,19)20/h6-8,10-11H,4-5,12H2,1-3H3.
What are the key properties of 3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile has a molecular weight of 367.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 172989981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).