3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C21H23BrN6OSi — CID 58266535

IUPAC3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCn1cc(-c2cnc3c(c2)c2c(Br)c(C#N)ncc2n3COCC[Si](C)(C)C)cn1
InChIInChI=1S/C21H23BrN6OSi/c1-27-12-15(10-26-27)14-7-16-19-18(11-24-17(8-23)20(19)22)28(21(16)25-9-14)13-29-5-6-30(2,3)4/h7,9-12H,5-6,13H2,1-4H3
InChIKeyIXMBJGDLHXDAGV-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.93
Rot. Bonds6

About 3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58266535) has the molecular formula C21H23BrN6OSi and a molecular weight of 483.45 g/mol. Its IUPAC name is 3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58266535
Molecular FormulaC21H23BrN6OSi
Molecular Weight483.45 g/mol
Exact Mass482.09
IUPAC Name3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCn1cc(-c2cnc3c(c2)c2c(Br)c(C#N)ncc2n3COCC[Si](C)(C)C)cn1
InChIInChI=1S/C21H23BrN6OSi/c1-27-12-15(10-26-27)14-7-16-19-18(11-24-17(8-23)20(19)22)28(21(16)25-9-14)13-29-5-6-30(2,3)4/h7,9-12H,5-6,13H2,1-4H3
InChIKeyIXMBJGDLHXDAGV-UHFFFAOYSA-N
XLogP4.93
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58266535) is 3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is Cn1cc(-c2cnc3c(c2)c2c(Br)c(C#N)ncc2n3COCC[Si](C)(C)C)cn1.
What is the InChIKey of 3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is IXMBJGDLHXDAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6OSi/c1-27-12-15(10-26-27)14-7-16-19-18(11-24-17(8-23)20(19)22)28(21(16)25-9-14)13-29-5-6-30(2,3)4/h7,9-12H,5-6,13H2,1-4H3.
What are the key properties of 3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 483.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-12-(1-methylpyrazol-4-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).