ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate

C27H22N4O3 — CID 71601641

IUPACethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2c1cnn2Cc1ccncc1
InChIInChI=1S/C27H22N4O3/c1-2-33-27(32)23-16-25(20-8-10-22(11-9-20)34-21-6-4-3-5-7-21)30-26-24(23)17-29-31(26)18-19-12-14-28-15-13-19/h3-17H,2,18H2,1H3
InChIKeyDLDUPWJORAWEEL-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.51
Rot. Bonds7

About ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 71601641) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID71601641
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Nameethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2c1cnn2Cc1ccncc1
InChIInChI=1S/C27H22N4O3/c1-2-33-27(32)23-16-25(20-8-10-22(11-9-20)34-21-6-4-3-5-7-21)30-26-24(23)17-29-31(26)18-19-12-14-28-15-13-19/h3-17H,2,18H2,1H3
InChIKeyDLDUPWJORAWEEL-UHFFFAOYSA-N
XLogP5.51
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 71601641) is ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2c1cnn2Cc1ccncc1.
What is the InChIKey of ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is DLDUPWJORAWEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-2-33-27(32)23-16-25(20-8-10-22(11-9-20)34-21-6-4-3-5-7-21)30-26-24(23)17-29-31(26)18-19-12-14-28-15-13-19/h3-17H,2,18H2,1H3.
What are the key properties of ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 71601641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).