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

C20H22N4O3 — CID 44561088

IUPACethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NC1CCOCC1
InChIInChI=1S/C20H22N4O3/c1-2-27-20(25)17-12-21-19-16(18(17)23-14-8-10-26-11-9-14)13-22-24(19)15-6-4-3-5-7-15/h3-7,12-14H,2,8-11H2,1H3,(H,21,23)
InChIKeyGSFZXNAIDBEEOZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.19
Rot. Bonds5

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

ethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 44561088) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID44561088
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Nameethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NC1CCOCC1
InChIInChI=1S/C20H22N4O3/c1-2-27-20(25)17-12-21-19-16(18(17)23-14-8-10-26-11-9-14)13-22-24(19)15-6-4-3-5-7-15/h3-7,12-14H,2,8-11H2,1H3,(H,21,23)
InChIKeyGSFZXNAIDBEEOZ-UHFFFAOYSA-N
XLogP3.19
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 44561088) is ethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NC1CCOCC1.
What is the InChIKey of ethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is GSFZXNAIDBEEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-27-20(25)17-12-21-19-16(18(17)23-14-8-10-26-11-9-14)13-22-24(19)15-6-4-3-5-7-15/h3-7,12-14H,2,8-11H2,1H3,(H,21,23).
What are the key properties of ethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxan-4-ylamino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 44561088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).