3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C20H19N3O4S — CID 169418224

IUPAC3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1ccc(-c2[nH]nc3c2C(c2ccc(S(C)(=O)=O)cc2)CC(=O)N3)cc1
InChIInChI=1S/C20H19N3O4S/c1-27-14-7-3-13(4-8-14)19-18-16(11-17(24)21-20(18)23-22-19)12-5-9-15(10-6-12)28(2,25)26/h3-10,16H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyCNGBXABUVWEPJU-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.96
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 169418224) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID169418224
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1ccc(-c2[nH]nc3c2C(c2ccc(S(C)(=O)=O)cc2)CC(=O)N3)cc1
InChIInChI=1S/C20H19N3O4S/c1-27-14-7-3-13(4-8-14)19-18-16(11-17(24)21-20(18)23-22-19)12-5-9-15(10-6-12)28(2,25)26/h3-10,16H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyCNGBXABUVWEPJU-UHFFFAOYSA-N
XLogP2.96
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 169418224) is 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is COc1ccc(-c2[nH]nc3c2C(c2ccc(S(C)(=O)=O)cc2)CC(=O)N3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is CNGBXABUVWEPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-27-14-7-3-13(4-8-14)19-18-16(11-17(24)21-20(18)23-22-19)12-5-9-15(10-6-12)28(2,25)26/h3-10,16H,11H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 397.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 169418224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).