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

C16H20BrN3OSi — CID 172990853

IUPAC3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2cc(Br)cc(C#N)c2)cn1
InChIInChI=1S/C16H20BrN3OSi/c1-22(2,3)5-4-21-12-20-11-15(10-19-20)14-6-13(9-18)7-16(17)8-14/h6-8,10-11H,4-5,12H2,1-3H3
InChIKeyMPLIJHJVKFXEJY-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.50
Rot. Bonds6

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

3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile (PubChem CID 172990853) has the molecular formula C16H20BrN3OSi and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
PubChem CID172990853
Molecular FormulaC16H20BrN3OSi
Molecular Weight378.35 g/mol
Exact Mass377.06
IUPAC Name3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2cc(Br)cc(C#N)c2)cn1
InChIInChI=1S/C16H20BrN3OSi/c1-22(2,3)5-4-21-12-20-11-15(10-19-20)14-6-13(9-18)7-16(17)8-14/h6-8,10-11H,4-5,12H2,1-3H3
InChIKeyMPLIJHJVKFXEJY-UHFFFAOYSA-N
XLogP4.50
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.50
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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Related Compounds

3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
CID 172989981
3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
CID 172914739
3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile
CID 172990860
3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile
CID 172990854
3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 172990879
trimethyl-[2-[[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl]silane
CID 140810693
2-[[4-(5-bromo-1H-indol-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 145066845
2-[5-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indol-1-yl]ethanol
CID 145066841
1-(2-trimethylsilylethoxymethyl)pyrazol-4-ol
CID 90030095
2-[[4-(3-cyclopropylphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140810687
3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile
CID 172990882
3-bromo-5-(4-methoxyphenyl)benzonitrile
CID 162396130

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile (CID 172990853) is 3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile is C[Si](C)(C)CCOCn1cc(-c2cc(Br)cc(C#N)c2)cn1.
What is the InChIKey of 3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The InChIKey is MPLIJHJVKFXEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3OSi/c1-22(2,3)5-4-21-12-20-11-15(10-19-20)14-6-13(9-18)7-16(17)8-14/h6-8,10-11H,4-5,12H2,1-3H3.
What are the key properties of 3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile has a molecular weight of 378.35 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 172990853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).