4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile

C34H49N7O4SSi — CID 156678603

IUPAC4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile
SMILESCC(C)[Si](OCC(C)(C)S(=O)(=O)C1(CN2CCc3c(-c4cn(Cc5ccc(C#N)cc5)nn4)nn(C)c3C2=O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C34H49N7O4SSi/c1-23(2)47(24(3)4,25(5)6)45-22-33(7,8)46(43,44)34(15-16-34)21-40-17-14-28-30(37-39(9)31(28)32(40)42)29-20-41(38-36-29)19-27-12-10-26(18-35)11-13-27/h10-13,20,23-25H,14-17,19,21-22H2,1-9H3
InChIKeyUVKSODQPLDZEBD-UHFFFAOYSA-N
MW679.96 g/mol
LogP5.51
Rot. Bonds13

About 4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile

4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile (PubChem CID 156678603) has the molecular formula C34H49N7O4SSi and a molecular weight of 679.96 g/mol. Its IUPAC name is 4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile
PubChem CID156678603
Molecular FormulaC34H49N7O4SSi
Molecular Weight679.96 g/mol
Exact Mass679.33
IUPAC Name4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile
SMILESCC(C)[Si](OCC(C)(C)S(=O)(=O)C1(CN2CCc3c(-c4cn(Cc5ccc(C#N)cc5)nn4)nn(C)c3C2=O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C34H49N7O4SSi/c1-23(2)47(24(3)4,25(5)6)45-22-33(7,8)46(43,44)34(15-16-34)21-40-17-14-28-30(37-39(9)31(28)32(40)42)29-20-41(38-36-29)19-27-12-10-26(18-35)11-13-27/h10-13,20,23-25H,14-17,19,21-22H2,1-9H3
InChIKeyUVKSODQPLDZEBD-UHFFFAOYSA-N
XLogP5.51
TPSA136.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.96
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile (CID 156678603) is 4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile is CC(C)[Si](OCC(C)(C)S(=O)(=O)C1(CN2CCc3c(-c4cn(Cc5ccc(C#N)cc5)nn4)nn(C)c3C2=O)CC1)(C(C)C)C(C)C.
What is the InChIKey of 4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is UVKSODQPLDZEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O4SSi/c1-23(2)47(24(3)4,25(5)6)45-22-33(7,8)46(43,44)34(15-16-34)21-40-17-14-28-30(37-39(9)31(28)32(40)42)29-20-41(38-36-29)19-27-12-10-26(18-35)11-13-27/h10-13,20,23-25H,14-17,19,21-22H2,1-9H3.
What are the key properties of 4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile?
4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 679.96 g/mol, XLogP of 5.51, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 156678603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).