ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate

C23H29N3O3 — CID 135976154

IUPACethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cccnc21
InChIInChI=1S/C23H29N3O3/c1-8-29-21(28)26-20-15(10-9-11-24-20)18(25-26)14-12-16(22(2,3)4)19(27)17(13-14)23(5,6)7/h9-13,27H,8H2,1-7H3
InChIKeyXZHJTKHUSKVGKK-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.40
Rot. Bonds2

About ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate

ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate (PubChem CID 135976154) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate
PubChem CID135976154
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nameethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cccnc21
InChIInChI=1S/C23H29N3O3/c1-8-29-21(28)26-20-15(10-9-11-24-20)18(25-26)14-12-16(22(2,3)4)19(27)17(13-14)23(5,6)7/h9-13,27H,8H2,1-7H3
InChIKeyXZHJTKHUSKVGKK-UHFFFAOYSA-N
XLogP5.40
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate?
The IUPAC name of ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate (CID 135976154) is ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate?
The canonical SMILES for ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate is CCOC(=O)n1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cccnc21.
What is the InChIKey of ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate?
The InChIKey is XZHJTKHUSKVGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-8-29-21(28)26-20-15(10-9-11-24-20)18(25-26)14-12-16(22(2,3)4)19(27)17(13-14)23(5,6)7/h9-13,27H,8H2,1-7H3.
What are the key properties of ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate?
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 135976154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).