ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate

C16H22N4O3 — CID 10336025

IUPACethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC)c1NC1CCOCC1
InChIInChI=1S/C16H22N4O3/c1-3-20-15-12(10-18-20)14(19-11-5-7-22-8-6-11)13(9-17-15)16(21)23-4-2/h9-11H,3-8H2,1-2H3,(H,17,19)
InChIKeyYRTXLWSNMNSSQR-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.22
Rot. Bonds5

About ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 10336025) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID10336025
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nameethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC)c1NC1CCOCC1
InChIInChI=1S/C16H22N4O3/c1-3-20-15-12(10-18-20)14(19-11-5-7-22-8-6-11)13(9-17-15)16(21)23-4-2/h9-11H,3-8H2,1-2H3,(H,17,19)
InChIKeyYRTXLWSNMNSSQR-UHFFFAOYSA-N
XLogP2.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 10336025) is ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCOCC1.
What is the InChIKey of ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is YRTXLWSNMNSSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-3-20-15-12(10-18-20)14(19-11-5-7-22-8-6-11)13(9-17-15)16(21)23-4-2/h9-11H,3-8H2,1-2H3,(H,17,19).
What are the key properties of ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 10336025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).