(4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one

C21H21N3O3 — CID 136820739

IUPAC(4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
SMILESCOc1ccc(O)c([C@H]2CC(=O)Nc3nn(Cc4ccccc4)c(C)c32)c1
InChIInChI=1S/C21H21N3O3/c1-13-20-17(16-10-15(27-2)8-9-18(16)25)11-19(26)22-21(20)23-24(13)12-14-6-4-3-5-7-14/h3-10,17,25H,11-12H2,1-2H3,(H,22,23,26)/t17-/m1/s1
InChIKeyGXTKTTYFNZYGHY-QGZVFWFLSA-N
MW363.42 g/mol
LogP3.43
Rot. Bonds4

About (4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one

(4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136820739) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136820739
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
SMILESCOc1ccc(O)c([C@H]2CC(=O)Nc3nn(Cc4ccccc4)c(C)c32)c1
InChIInChI=1S/C21H21N3O3/c1-13-20-17(16-10-15(27-2)8-9-18(16)25)11-19(26)22-21(20)23-24(13)12-14-6-4-3-5-7-14/h3-10,17,25H,11-12H2,1-2H3,(H,22,23,26)/t17-/m1/s1
InChIKeyGXTKTTYFNZYGHY-QGZVFWFLSA-N
XLogP3.43
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-benzyl-3-methyl-4-(1-methylimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 136907611
2-benzylsulfanyl-5-(2,4-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477135
2-benzyl-6-(2,5-dimethoxyphenyl)pyridazin-3-one
CID 7671786
2-benzyl-4-(2-methoxy-4-pyridinyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 169417150
(4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697855
(4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92717611
(12S)-3-benzyl-12-(2,4-dimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125121958
4-(2,7-dimethoxynaphthalen-1-yl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 171910479
(4R)-3-methyl-2-propyl-4-quinolin-8-yl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 136907532
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-6-methoxynaphthalene-2-carboxamide
CID 167835152
1-(2,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 630483
(1R)-1-(2,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 801649

Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (CID 136820739) is (4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one is COc1ccc(O)c([C@H]2CC(=O)Nc3nn(Cc4ccccc4)c(C)c32)c1.
What is the InChIKey of (4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is GXTKTTYFNZYGHY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-20-17(16-10-15(27-2)8-9-18(16)25)11-19(26)22-21(20)23-24(13)12-14-6-4-3-5-7-14/h3-10,17,25H,11-12H2,1-2H3,(H,22,23,26)/t17-/m1/s1.
What are the key properties of (4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
(4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 363.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-benzyl-4-(2-hydroxy-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136820739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).