2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

C23H27N3O3S — CID 67375821

IUPAC2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)cc1
InChIInChI=1S/C23H27N3O3S/c1-23(2,3)18-9-11-19(12-10-18)30(28,29)25-14-13-20-21(16-25)24-26(22(20)27)15-17-7-5-4-6-8-17/h4-12,24H,13-16H2,1-3H3
InChIKeyWYADQLRLTGTKIG-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.27
Rot. Bonds4

About 2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 67375821) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
PubChem CID67375821
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)cc1
InChIInChI=1S/C23H27N3O3S/c1-23(2,3)18-9-11-19(12-10-18)30(28,29)25-14-13-20-21(16-25)24-26(22(20)27)15-17-7-5-4-6-8-17/h4-12,24H,13-16H2,1-3H3
InChIKeyWYADQLRLTGTKIG-UHFFFAOYSA-N
XLogP3.27
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one with MolForge

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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-benzyl-N-hydroxy-3-oxo-5-(3-phenylphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 10006316
2-benzyl-N-hydroxy-3-oxo-5-(4-phenylphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 10323848
2-benzyl-N-hydroxy-3-oxo-5-(2-phenylphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 10346008
2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 10433459
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
2-Benzyl-6-[(4-methylsulfonylphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67372820
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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 67375821) is 2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)cc1.
What is the InChIKey of 2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The InChIKey is WYADQLRLTGTKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-23(2,3)18-9-11-19(12-10-18)30(28,29)25-14-13-20-21(16-25)24-26(22(20)27)15-17-7-5-4-6-8-17/h4-12,24H,13-16H2,1-3H3.
What are the key properties of 2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 425.55 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-tert-butylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 67375821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).