2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile

C44H49N12O2Si2+ — CID 158358873

IUPAC2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESC[Si](C)(C)CCOC[N+]1=CC2C=CC(c3ccnn3-c3cc(C#N)ccn3)=CC2=N1.C[Si](C)(C)CCOCn1ncc2ccc(-c3ccnn3-c3cc(C#N)ccn3)cc21
InChIInChI=1S/C22H25N6OSi.C22H24N6OSi/c1-30(2,3)11-10-29-16-27-15-19-5-4-18(13-20(19)26-27)21-7-9-25-28(21)22-12-17(14-23)6-8-24-22;1-30(2,3)11-10-29-16-27-21-13-18(4-5-19(21)15-26-27)20-7-9-25-28(20)22-12-17(14-23)6-8-24-22/h4-9,12-13,15,19H,10-11,16H2,1-3H3;4-9,12-13,15H,10-11,16H2,1-3H3/q+1;
InChIKeyLOVFKPQEIHJXAS-UHFFFAOYSA-N
MW834.13 g/mol
LogP7.94
Rot. Bonds14

About 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile

2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile (PubChem CID 158358873) has the molecular formula C44H49N12O2Si2+ and a molecular weight of 834.13 g/mol. Its IUPAC name is 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile
PubChem CID158358873
Molecular FormulaC44H49N12O2Si2+
Molecular Weight834.13 g/mol
Exact Mass833.36
IUPAC Name2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESC[Si](C)(C)CCOC[N+]1=CC2C=CC(c3ccnn3-c3cc(C#N)ccn3)=CC2=N1.C[Si](C)(C)CCOCn1ncc2ccc(-c3ccnn3-c3cc(C#N)ccn3)cc21
InChIInChI=1S/C22H25N6OSi.C22H24N6OSi/c1-30(2,3)11-10-29-16-27-15-19-5-4-18(13-20(19)26-27)21-7-9-25-28(21)22-12-17(14-23)6-8-24-22;1-30(2,3)11-10-29-16-27-21-13-18(4-5-19(21)15-26-27)20-7-9-25-28(20)22-12-17(14-23)6-8-24-22/h4-9,12-13,15,19H,10-11,16H2,1-3H3;4-9,12-13,15H,10-11,16H2,1-3H3/q+1;
InChIKeyLOVFKPQEIHJXAS-UHFFFAOYSA-N
XLogP7.94
TPSA160.65 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.13
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

US10954240, Example 1
CID 118917375
US10954240, Example 19
CID 118917379
US10023570, Example 533
CID 124200494
2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile
CID 66820638
3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile
CID 66820990
2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile
CID 68776578
2-[3-[2-Fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile
CID 77172206
6-cyclohexyl-10-(6-fluoroquinolin-3-yl)-4-methyl-N,N-bis(2-trimethylsilylethoxymethyl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-amine
CID 89865825
2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile
CID 91513728
4-methyl-3-[4-(1-[2-(trimethylsilyl)ethoxy]methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-1-yl]benzonitrile
CID 57477685
3-(5-phenylpyridin-3-yl)-3-[4-(7-[2-(trimethylsilyl)ethoxy]methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
CID 57477893
3-[4-(7-[2-(trimethylsilyl)ethoxy]methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]cyclohexylacetonitrile
CID 57477987

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile (CID 158358873) is 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile is C[Si](C)(C)CCOC[N+]1=CC2C=CC(c3ccnn3-c3cc(C#N)ccn3)=CC2=N1.C[Si](C)(C)CCOCn1ncc2ccc(-c3ccnn3-c3cc(C#N)ccn3)cc21.
What is the InChIKey of 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile?
The InChIKey is LOVFKPQEIHJXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N6OSi.C22H24N6OSi/c1-30(2,3)11-10-29-16-27-15-19-5-4-18(13-20(19)26-27)21-7-9-25-28(21)22-12-17(14-23)6-8-24-22;1-30(2,3)11-10-29-16-27-21-13-18(4-5-19(21)15-26-27)20-7-9-25-28(20)22-12-17(14-23)6-8-24-22/h4-9,12-13,15,19H,10-11,16H2,1-3H3;4-9,12-13,15H,10-11,16H2,1-3H3/q+1;.
What are the key properties of 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile?
2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile has a molecular weight of 834.13 g/mol, XLogP of 7.94, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 158358873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).