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

C16H20ClN3OSi — CID 172914739

IUPAC3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc(C#N)cc2Cl)cn1
InChIInChI=1S/C16H20ClN3OSi/c1-22(2,3)7-6-21-12-20-11-14(10-19-20)15-5-4-13(9-18)8-16(15)17/h4-5,8,10-11H,6-7,12H2,1-3H3
InChIKeyGEFWNQOPETWJEE-UHFFFAOYSA-N
MW333.90 g/mol
LogP4.39
Rot. Bonds6

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

3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile (PubChem CID 172914739) has the molecular formula C16H20ClN3OSi and a molecular weight of 333.90 g/mol. Its IUPAC name is 3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
PubChem CID172914739
Molecular FormulaC16H20ClN3OSi
Molecular Weight333.90 g/mol
Exact Mass333.11
IUPAC Name3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc(C#N)cc2Cl)cn1
InChIInChI=1S/C16H20ClN3OSi/c1-22(2,3)7-6-21-12-20-11-14(10-19-20)15-5-4-13(9-18)8-16(15)17/h4-5,8,10-11H,6-7,12H2,1-3H3
InChIKeyGEFWNQOPETWJEE-UHFFFAOYSA-N
XLogP4.39
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.90
LogP ≤ 54.39
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-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile (CID 172914739) is 3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile is C[Si](C)(C)CCOCn1cc(-c2ccc(C#N)cc2Cl)cn1.
What is the InChIKey of 3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The InChIKey is GEFWNQOPETWJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OSi/c1-22(2,3)7-6-21-12-20-11-14(10-19-20)15-5-4-13(9-18)8-16(15)17/h4-5,8,10-11H,6-7,12H2,1-3H3.
What are the key properties of 3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile has a molecular weight of 333.90 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 172914739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).