tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate

C17H26BN3O4 — CID 156688526

IUPACtert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1NC(B2OC(C)(C)C(C)(C)O2)c2cccnc21
InChIInChI=1S/C17H26BN3O4/c1-15(2,3)23-14(22)21-13-11(9-8-10-19-13)12(20-21)18-24-16(4,5)17(6,7)25-18/h8-10,12,20H,1-7H3
InChIKeyPCTCLTIOWQUFLT-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.01
Rot. Bonds1

About tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate

tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate (PubChem CID 156688526) has the molecular formula C17H26BN3O4 and a molecular weight of 347.22 g/mol. Its IUPAC name is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate
PubChem CID156688526
Molecular FormulaC17H26BN3O4
Molecular Weight347.22 g/mol
Exact Mass347.20
IUPAC Nametert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1NC(B2OC(C)(C)C(C)(C)O2)c2cccnc21
InChIInChI=1S/C17H26BN3O4/c1-15(2,3)23-14(22)21-13-11(9-8-10-19-13)12(20-21)18-24-16(4,5)17(6,7)25-18/h8-10,12,20H,1-7H3
InChIKeyPCTCLTIOWQUFLT-UHFFFAOYSA-N
XLogP3.01
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-amino-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 130140958
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 129353879
tert-butyl 4-[3-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541722
tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541661
tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 125180362
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 71700020
tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
CID 135061189
tert-butyl 6,8-diazatricyclo[7.1.1.02,7]undeca-1(10),2(7),3,5-tetraene-8-carboxylate
CID 164883537
tert-butyl (1S,5R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71135953
tert-butyl 2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 59566496
tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate (CID 156688526) is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1NC(B2OC(C)(C)C(C)(C)O2)c2cccnc21.
What is the InChIKey of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is PCTCLTIOWQUFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BN3O4/c1-15(2,3)23-14(22)21-13-11(9-8-10-19-13)12(20-21)18-24-16(4,5)17(6,7)25-18/h8-10,12,20H,1-7H3.
What are the key properties of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate?
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 347.22 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 156688526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).