3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one

C29H28N4O4 — CID 136798404

IUPAC3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1cccc(NCc2cc3c(-c4ccc(OC)c(OC)c4)nn(-c4ccccc4)c3[nH]c2=O)c1
InChIInChI=1S/C29H28N4O4/c1-4-37-23-12-8-9-21(17-23)30-18-20-15-24-27(19-13-14-25(35-2)26(16-19)36-3)32-33(28(24)31-29(20)34)22-10-6-5-7-11-22/h5-17,30H,4,18H2,1-3H3,(H,31,34)
InChIKeyIYPBGVFZYUQHJT-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.41
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one

3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136798404) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136798404
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1cccc(NCc2cc3c(-c4ccc(OC)c(OC)c4)nn(-c4ccccc4)c3[nH]c2=O)c1
InChIInChI=1S/C29H28N4O4/c1-4-37-23-12-8-9-21(17-23)30-18-20-15-24-27(19-13-14-25(35-2)26(16-19)36-3)32-33(28(24)31-29(20)34)22-10-6-5-7-11-22/h5-17,30H,4,18H2,1-3H3,(H,31,34)
InChIKeyIYPBGVFZYUQHJT-UHFFFAOYSA-N
XLogP5.41
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135973786
1-(4-chlorophenyl)-5-[(3-ethoxyanilino)methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 136881903
5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418090
5-[(2,5-diethoxyanilino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802713
5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418028
3-ethoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 54800907
5-[(4-ethylanilino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417990
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802716
4-(3,4-diethoxyphenyl)-2-phenylphthalazin-1-one
CID 4882337
3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110597204
3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597242
N-[(2-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801294

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 136798404) is 3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is CCOc1cccc(NCc2cc3c(-c4ccc(OC)c(OC)c4)nn(-c4ccccc4)c3[nH]c2=O)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is IYPBGVFZYUQHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-4-37-23-12-8-9-21(17-23)30-18-20-15-24-27(19-13-14-25(35-2)26(16-19)36-3)32-33(28(24)31-29(20)34)22-10-6-5-7-11-22/h5-17,30H,4,18H2,1-3H3,(H,31,34).
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 496.57 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136798404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).