tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate

C25H28BrN7O4 — CID 161149933

IUPACtert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CBr)c2cccnc21.CC(C)(C)OC(=O)n1nc(CC#N)c2cccnc21
InChIInChI=1S/C13H14N4O2.C12H14BrN3O2/c1-13(2,3)19-12(18)17-11-9(5-4-8-15-11)10(16-17)6-7-14;1-12(2,3)18-11(17)16-10-8(5-4-6-14-10)9(7-13)15-16/h4-5,8H,6H2,1-3H3;4-6H,7H2,1-3H3
InChIKeyUONSRJWXHNBBFT-UHFFFAOYSA-N
MW570.45 g/mol
LogP5.39
Rot. Bonds2

About tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate

tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate (PubChem CID 161149933) has the molecular formula C25H28BrN7O4 and a molecular weight of 570.45 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate
PubChem CID161149933
Molecular FormulaC25H28BrN7O4
Molecular Weight570.45 g/mol
Exact Mass569.14
IUPAC Nametert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CBr)c2cccnc21.CC(C)(C)OC(=O)n1nc(CC#N)c2cccnc21
InChIInChI=1S/C13H14N4O2.C12H14BrN3O2/c1-13(2,3)19-12(18)17-11-9(5-4-8-15-11)10(16-17)6-7-14;1-12(2,3)18-11(17)16-10-8(5-4-6-14-10)9(7-13)15-16/h4-5,8H,6H2,1-3H3;4-6H,7H2,1-3H3
InChIKeyUONSRJWXHNBBFT-UHFFFAOYSA-N
XLogP5.39
TPSA137.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate (CID 161149933) is tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1nc(CBr)c2cccnc21.CC(C)(C)OC(=O)n1nc(CC#N)c2cccnc21.
What is the InChIKey of tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is UONSRJWXHNBBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2.C12H14BrN3O2/c1-13(2,3)19-12(18)17-11-9(5-4-8-15-11)10(16-17)6-7-14;1-12(2,3)18-11(17)16-10-8(5-4-6-14-10)9(7-13)15-16/h4-5,8H,6H2,1-3H3;4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?
tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 570.45 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 161149933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).