2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

C21H23N3O3S — CID 67372820

IUPAC2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCS(=O)(=O)c1ccc(CN2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)cc1
InChIInChI=1S/C21H23N3O3S/c1-28(26,27)18-9-7-17(8-10-18)13-23-12-11-19-20(15-23)22-24(21(19)25)14-16-5-3-2-4-6-16/h2-10,22H,11-15H2,1H3
InChIKeyNTASKDYFPWCFQH-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.19
Rot. Bonds5

About 2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 67372820) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
PubChem CID67372820
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCS(=O)(=O)c1ccc(CN2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)cc1
InChIInChI=1S/C21H23N3O3S/c1-28(26,27)18-9-7-17(8-10-18)13-23-12-11-19-20(15-23)22-24(21(19)25)14-16-5-3-2-4-6-16/h2-10,22H,11-15H2,1H3
InChIKeyNTASKDYFPWCFQH-UHFFFAOYSA-N
XLogP2.19
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67376012
2-Benzyl-6-(3-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67376950
2-(2-Fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 71086805
6-[[4-(Difluoromethylsulfanyl)phenyl]methyl]-1-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 132389742
2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 10433459
5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one
CID 67213455
2-Benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67371971
2-Benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67372590
3-[(2-Benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile
CID 67372797
3-[6-(4-Methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile
CID 67375527
6-(4-Methylphenyl)sulfonyl-2-phenyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67375808
2-Benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67375821

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 67372820) is 2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is CS(=O)(=O)c1ccc(CN2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)cc1.
What is the InChIKey of 2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The InChIKey is NTASKDYFPWCFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-28(26,27)18-9-7-17(8-10-18)13-23-12-11-19-20(15-23)22-24(21(19)25)14-16-5-3-2-4-6-16/h2-10,22H,11-15H2,1H3.
What are the key properties of 2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 397.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 67372820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).