ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate

C17H25N3O4 — CID 54106645

IUPACethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOCCCn1ncc2c(OCC)c(C(=O)OCC)c(C)nc21
InChIInChI=1S/C17H25N3O4/c1-5-22-10-8-9-20-16-13(11-18-20)15(23-6-2)14(12(4)19-16)17(21)24-7-3/h11H,5-10H2,1-4H3
InChIKeyNEFIBPMYRYYZGX-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.74
Rot. Bonds9

About ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 54106645) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID54106645
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nameethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOCCCn1ncc2c(OCC)c(C(=O)OCC)c(C)nc21
InChIInChI=1S/C17H25N3O4/c1-5-22-10-8-9-20-16-13(11-18-20)15(23-6-2)14(12(4)19-16)17(21)24-7-3/h11H,5-10H2,1-4H3
InChIKeyNEFIBPMYRYYZGX-UHFFFAOYSA-N
XLogP2.74
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 54106645) is ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOCCCn1ncc2c(OCC)c(C(=O)OCC)c(C)nc21.
What is the InChIKey of ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is NEFIBPMYRYYZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-5-22-10-8-9-20-16-13(11-18-20)15(23-6-2)14(12(4)19-16)17(21)24-7-3/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-1-(3-ethoxypropyl)-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 54106645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).