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

C28H22N4O3 — CID 71601642

IUPACethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(=O)c3ccccc3)cc2)nc2c1cnn2Cc1ccncc1
InChIInChI=1S/C28H22N4O3/c1-2-35-28(34)23-16-25(20-8-10-22(11-9-20)26(33)21-6-4-3-5-7-21)31-27-24(23)17-30-32(27)18-19-12-14-29-15-13-19/h3-17H,2,18H2,1H3
InChIKeyYAKDFQLTJKQUIA-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.95
Rot. Bonds7

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

ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 71601642) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID71601642
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Nameethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(=O)c3ccccc3)cc2)nc2c1cnn2Cc1ccncc1
InChIInChI=1S/C28H22N4O3/c1-2-35-28(34)23-16-25(20-8-10-22(11-9-20)26(33)21-6-4-3-5-7-21)31-27-24(23)17-30-32(27)18-19-12-14-29-15-13-19/h3-17H,2,18H2,1H3
InChIKeyYAKDFQLTJKQUIA-UHFFFAOYSA-N
XLogP4.95
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 71601642) is ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(C(=O)c3ccccc3)cc2)nc2c1cnn2Cc1ccncc1.
What is the InChIKey of ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is YAKDFQLTJKQUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-2-35-28(34)23-16-25(20-8-10-22(11-9-20)26(33)21-6-4-3-5-7-21)31-27-24(23)17-30-32(27)18-19-12-14-29-15-13-19/h3-17H,2,18H2,1H3.
What are the key properties of ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 71601642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).