4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine

C18H26BN3O4 — CID 171465789

IUPAC4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
SMILESCOc1c(B2OC(C)(C)C(C)(C)O2)cnc2c1cnn2C1CCCCO1
InChIInChI=1S/C18H26BN3O4/c1-17(2)18(3,4)26-19(25-17)13-11-20-16-12(15(13)23-5)10-21-22(16)14-8-6-7-9-24-14/h10-11,14H,6-9H2,1-5H3
InChIKeyPFRHJQYJFGAJMD-UHFFFAOYSA-N
MW359.24 g/mol
LogP2.44
Rot. Bonds3

About 4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine

4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine (PubChem CID 171465789) has the molecular formula C18H26BN3O4 and a molecular weight of 359.24 g/mol. Its IUPAC name is 4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
PubChem CID171465789
Molecular FormulaC18H26BN3O4
Molecular Weight359.24 g/mol
Exact Mass359.20
IUPAC Name4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
SMILESCOc1c(B2OC(C)(C)C(C)(C)O2)cnc2c1cnn2C1CCCCO1
InChIInChI=1S/C18H26BN3O4/c1-17(2)18(3,4)26-19(25-17)13-11-20-16-12(15(13)23-5)10-21-22(16)14-8-6-7-9-24-14/h10-11,14H,6-9H2,1-5H3
InChIKeyPFRHJQYJFGAJMD-UHFFFAOYSA-N
XLogP2.44
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine?
The IUPAC name of 4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine (CID 171465789) is 4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine?
The canonical SMILES for 4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine is COc1c(B2OC(C)(C)C(C)(C)O2)cnc2c1cnn2C1CCCCO1.
What is the InChIKey of 4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine?
The InChIKey is PFRHJQYJFGAJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BN3O4/c1-17(2)18(3,4)26-19(25-17)13-11-20-16-12(15(13)23-5)10-21-22(16)14-8-6-7-9-24-14/h10-11,14H,6-9H2,1-5H3.
What are the key properties of 4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine?
4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine has a molecular weight of 359.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 171465789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).