6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

C20H25ClN4OSi — CID 90910724

IUPAC6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCC1=Nc2[nH]ncc2C(c2ccccc2Cl)C1C#N
InChIInChI=1S/C20H25ClN4OSi/c1-20(2,3)27(4,5)26-12-17-14(10-22)18(13-8-6-7-9-16(13)21)15-11-23-25-19(15)24-17/h6-9,11,14,18H,12H2,1-5H3,(H,23,25)
InChIKeyMQDJLEYTGVJYTR-UHFFFAOYSA-N
MW400.99 g/mol
LogP5.44
Rot. Bonds4

About 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 90910724) has the molecular formula C20H25ClN4OSi and a molecular weight of 400.99 g/mol. Its IUPAC name is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID90910724
Molecular FormulaC20H25ClN4OSi
Molecular Weight400.99 g/mol
Exact Mass400.15
IUPAC Name6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCC1=Nc2[nH]ncc2C(c2ccccc2Cl)C1C#N
InChIInChI=1S/C20H25ClN4OSi/c1-20(2,3)27(4,5)26-12-17-14(10-22)18(13-8-6-7-9-16(13)21)15-11-23-25-19(15)24-17/h6-9,11,14,18H,12H2,1-5H3,(H,23,25)
InChIKeyMQDJLEYTGVJYTR-UHFFFAOYSA-N
XLogP5.44
TPSA74.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.99
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 90910724) is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is CC(C)(C)[Si](C)(C)OCC1=Nc2[nH]ncc2C(c2ccccc2Cl)C1C#N.
What is the InChIKey of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is MQDJLEYTGVJYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OSi/c1-20(2,3)27(4,5)26-12-17-14(10-22)18(13-8-6-7-9-16(13)21)15-11-23-25-19(15)24-17/h6-9,11,14,18H,12H2,1-5H3,(H,23,25).
What are the key properties of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 400.99 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 90910724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).