4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile

C22H22FN5OSi — CID 171811669

IUPAC4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2ccnc(C#N)c2C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN5OSi/c1-30(2,3)11-10-29-15-28-14-20(18-8-9-26-21(13-25)19(18)12-24)22(27-28)16-4-6-17(23)7-5-16/h4-9,14H,10-11,15H2,1-3H3
InChIKeyIFPHFNASVXCCQQ-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.81
Rot. Bonds7

About 4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile

4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile (PubChem CID 171811669) has the molecular formula C22H22FN5OSi and a molecular weight of 419.54 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile
PubChem CID171811669
Molecular FormulaC22H22FN5OSi
Molecular Weight419.54 g/mol
Exact Mass419.16
IUPAC Name4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2ccnc(C#N)c2C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN5OSi/c1-30(2,3)11-10-29-15-28-14-20(18-8-9-26-21(13-25)19(18)12-24)22(27-28)16-4-6-17(23)7-5-16/h4-9,14H,10-11,15H2,1-3H3
InChIKeyIFPHFNASVXCCQQ-UHFFFAOYSA-N
XLogP4.81
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile?
The IUPAC name of 4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile (CID 171811669) is 4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile is C[Si](C)(C)CCOCn1cc(-c2ccnc(C#N)c2C#N)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile?
The InChIKey is IFPHFNASVXCCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OSi/c1-30(2,3)11-10-29-15-28-14-20(18-8-9-26-21(13-25)19(18)12-24)22(27-28)16-4-6-17(23)7-5-16/h4-9,14H,10-11,15H2,1-3H3.
What are the key properties of 4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile?
4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile has a molecular weight of 419.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile is sourced from PubChem (CID 171811669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).