[2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C31H23N3O5 — CID 23737363

IUPAC[2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)c3cc4ccccc4o3)c3c(C)nn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C31H23N3O5/c1-19-29-24(31(36)38-18-26(35)28-16-21-8-6-7-11-27(21)39-28)17-25(20-12-14-23(37-2)15-13-20)32-30(29)34(33-19)22-9-4-3-5-10-22/h3-17H,18H2,1-2H3
InChIKeyQZBMHDSTYFXSDL-UHFFFAOYSA-N
MW517.54 g/mol
LogP6.19
Rot. Bonds7

About [2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 23737363) has the molecular formula C31H23N3O5 and a molecular weight of 517.54 g/mol. Its IUPAC name is [2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID23737363
Molecular FormulaC31H23N3O5
Molecular Weight517.54 g/mol
Exact Mass517.16
IUPAC Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)c3cc4ccccc4o3)c3c(C)nn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C31H23N3O5/c1-19-29-24(31(36)38-18-26(35)28-16-21-8-6-7-11-27(21)39-28)17-25(20-12-14-23(37-2)15-13-20)32-30(29)34(33-19)22-9-4-3-5-10-22/h3-17H,18H2,1-2H3
InChIKeyQZBMHDSTYFXSDL-UHFFFAOYSA-N
XLogP6.19
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 23737363) is [2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)c3cc4ccccc4o3)c3c(C)nn(-c4ccccc4)c3n2)cc1.
What is the InChIKey of [2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is QZBMHDSTYFXSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O5/c1-19-29-24(31(36)38-18-26(35)28-16-21-8-6-7-11-27(21)39-28)17-25(20-12-14-23(37-2)15-13-20)32-30(29)34(33-19)22-9-4-3-5-10-22/h3-17H,18H2,1-2H3.
What are the key properties of [2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 517.54 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 23737363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).