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

C18H26BN3O3 — CID 168837634

IUPAC5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
SMILESCc1cnc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BN3O3/c1-12-10-20-16-13(11-21-22(16)14-8-6-7-9-23-14)15(12)19-24-17(2,3)18(4,5)25-19/h10-11,14H,6-9H2,1-5H3
InChIKeyLONOFEJBFJMUFT-UHFFFAOYSA-N
MW343.24 g/mol
LogP2.74
Rot. Bonds2

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

5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine (PubChem CID 168837634) has the molecular formula C18H26BN3O3 and a molecular weight of 343.24 g/mol. Its IUPAC name is 5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
PubChem CID168837634
Molecular FormulaC18H26BN3O3
Molecular Weight343.24 g/mol
Exact Mass343.21
IUPAC Name5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
SMILESCc1cnc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BN3O3/c1-12-10-20-16-13(11-21-22(16)14-8-6-7-9-23-14)15(12)19-24-17(2,3)18(4,5)25-19/h10-11,14H,6-9H2,1-5H3
InChIKeyLONOFEJBFJMUFT-UHFFFAOYSA-N
XLogP2.74
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 164534746
1-(oxan-2-yl)-3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 171465867
5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole
CID 164535354
3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 169231053
6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole
CID 154696809
1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 99865061
1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 131697629
1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate
CID 171626712
4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine
CID 3246173
5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-4-carbonitrile
CID 171465762
3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 168868978

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine (CID 168837634) is 5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine is Cc1cnc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine?
The InChIKey is LONOFEJBFJMUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BN3O3/c1-12-10-20-16-13(11-21-22(16)14-8-6-7-9-23-14)15(12)19-24-17(2,3)18(4,5)25-19/h10-11,14H,6-9H2,1-5H3.
What are the key properties of 5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine?
5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine has a molecular weight of 343.24 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 168837634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).