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

C13H14N4O2 — CID 68513219

IUPACtert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CC#N)c2cccnc21
InChIInChI=1S/C13H14N4O2/c1-13(2,3)19-12(18)17-11-9(5-4-8-15-11)10(16-17)6-7-14/h4-5,8H,6H2,1-3H3
InChIKeyYHLFIDJBMJWARU-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.28
Rot. Bonds1

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

tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate (PubChem CID 68513219) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate
PubChem CID68513219
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Nametert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CC#N)c2cccnc21
InChIInChI=1S/C13H14N4O2/c1-13(2,3)19-12(18)17-11-9(5-4-8-15-11)10(16-17)6-7-14/h4-5,8H,6H2,1-3H3
InChIKeyYHLFIDJBMJWARU-UHFFFAOYSA-N
XLogP2.28
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate
CID 161149933
tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 94840528
diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate
CID 71720919
tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 56833850
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494
tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 11132071
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate
CID 135976154
3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid
CID 155227790
tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate (CID 68513219) is tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1nc(CC#N)c2cccnc21.
What is the InChIKey of tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is YHLFIDJBMJWARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-13(2,3)19-12(18)17-11-9(5-4-8-15-11)10(16-17)6-7-14/h4-5,8H,6H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?
tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 68513219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).