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

C21H24N4O3 — CID 44561085

IUPACethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2Cc2ccccc2)c1NC1CCOCC1
InChIInChI=1S/C21H24N4O3/c1-2-28-21(26)18-12-22-20-17(19(18)24-16-8-10-27-11-9-16)13-23-25(20)14-15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11,14H2,1H3,(H,22,24)
InChIKeyYRHIXSWQIKKNAJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.25
Rot. Bonds6

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

ethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 44561085) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID44561085
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nameethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2Cc2ccccc2)c1NC1CCOCC1
InChIInChI=1S/C21H24N4O3/c1-2-28-21(26)18-12-22-20-17(19(18)24-16-8-10-27-11-9-16)13-23-25(20)14-15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11,14H2,1H3,(H,22,24)
InChIKeyYRHIXSWQIKKNAJ-UHFFFAOYSA-N
XLogP3.25
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 44561085) is ethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2Cc2ccccc2)c1NC1CCOCC1.
What is the InChIKey of ethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is YRHIXSWQIKKNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-2-28-21(26)18-12-22-20-17(19(18)24-16-8-10-27-11-9-16)13-23-25(20)14-15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11,14H2,1H3,(H,22,24).
What are the key properties of ethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 44561085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).