7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one

C26H23N3O4 — CID 20951747

IUPAC7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc2oc(=O)cc(Cn3c(=O)cc(-c4ccccc4)c4c(C)nn(C)c43)c2c1
InChIInChI=1S/C26H23N3O4/c1-4-32-19-10-11-22-20(13-19)18(12-24(31)33-22)15-29-23(30)14-21(17-8-6-5-7-9-17)25-16(2)27-28(3)26(25)29/h5-14H,4,15H2,1-3H3
InChIKeyNQMITCPXKKOJHO-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.26
Rot. Bonds5

About 7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one

7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one (PubChem CID 20951747) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one
PubChem CID20951747
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc2oc(=O)cc(Cn3c(=O)cc(-c4ccccc4)c4c(C)nn(C)c43)c2c1
InChIInChI=1S/C26H23N3O4/c1-4-32-19-10-11-22-20(13-19)18(12-24(31)33-22)15-29-23(30)14-21(17-8-6-5-7-9-17)25-16(2)27-28(3)26(25)29/h5-14H,4,15H2,1-3H3
InChIKeyNQMITCPXKKOJHO-UHFFFAOYSA-N
XLogP4.26
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one (CID 20951747) is 7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one is CCOc1ccc2oc(=O)cc(Cn3c(=O)cc(-c4ccccc4)c4c(C)nn(C)c43)c2c1.
What is the InChIKey of 7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one?
The InChIKey is NQMITCPXKKOJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-4-32-19-10-11-22-20(13-19)18(12-24(31)33-22)15-29-23(30)14-21(17-8-6-5-7-9-17)25-16(2)27-28(3)26(25)29/h5-14H,4,15H2,1-3H3.
What are the key properties of 7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one?
7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one has a molecular weight of 441.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 20951747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).