2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C25H35BN3O4Si+ — CID 59188063

IUPAC2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCOC1=C(c2nn(COCC[Si](C)(C)C)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)C=C[C+]=C1
InChIInChI=1S/C25H35BN3O4Si/c1-24(2)25(3,4)33-26(32-24)18-15-20-22(19-11-9-10-12-21(19)30-5)28-29(23(20)27-16-18)17-31-13-14-34(6,7)8/h9,11-12,15-16H,13-14,17H2,1-8H3/q+1
InChIKeyHWJYIVOWVHHEDM-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.33
Rot. Bonds8

About 2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 59188063) has the molecular formula C25H35BN3O4Si+ and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID59188063
Molecular FormulaC25H35BN3O4Si+
Molecular Weight480.47 g/mol
Exact Mass480.25
IUPAC Name2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCOC1=C(c2nn(COCC[Si](C)(C)C)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)C=C[C+]=C1
InChIInChI=1S/C25H35BN3O4Si/c1-24(2)25(3,4)33-26(32-24)18-15-20-22(19-11-9-10-12-21(19)30-5)28-29(23(20)27-16-18)17-31-13-14-34(6,7)8/h9,11-12,15-16H,13-14,17H2,1-8H3/q+1
InChIKeyHWJYIVOWVHHEDM-UHFFFAOYSA-N
XLogP4.33
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 59188063) is 2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is COC1=C(c2nn(COCC[Si](C)(C)C)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)C=C[C+]=C1.
What is the InChIKey of 2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is HWJYIVOWVHHEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BN3O4Si/c1-24(2)25(3,4)33-26(32-24)18-15-20-22(19-11-9-10-12-21(19)30-5)28-29(23(20)27-16-18)17-31-13-14-34(6,7)8/h9,11-12,15-16H,13-14,17H2,1-8H3/q+1.
What are the key properties of 2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 480.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methoxycyclohexa-1,3,5-trien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 59188063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).