ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate

C17H23N3O3 — CID 137048880

IUPACethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(C3CCC3)nn(C(C)(C)C)c2[nH]1
InChIInChI=1S/C17H23N3O3/c1-5-23-16(22)11-9-12(21)13-14(10-7-6-8-10)19-20(15(13)18-11)17(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,21)
InChIKeyWSLXVWWECPQPGV-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.92
Rot. Bonds3

About ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 137048880) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID137048880
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(C3CCC3)nn(C(C)(C)C)c2[nH]1
InChIInChI=1S/C17H23N3O3/c1-5-23-16(22)11-9-12(21)13-14(10-7-6-8-10)19-20(15(13)18-11)17(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,21)
InChIKeyWSLXVWWECPQPGV-UHFFFAOYSA-N
XLogP2.92
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate (CID 137048880) is ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(=O)c2c(C3CCC3)nn(C(C)(C)C)c2[nH]1.
What is the InChIKey of ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is WSLXVWWECPQPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-5-23-16(22)11-9-12(21)13-14(10-7-6-8-10)19-20(15(13)18-11)17(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,21).
What are the key properties of ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-3-cyclobutyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 137048880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).