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

C20H21N3O3S — CID 67372590

IUPAC2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)cc1
InChIInChI=1S/C20H21N3O3S/c1-15-7-9-17(10-8-15)27(25,26)22-12-11-18-19(14-22)21-23(20(18)24)13-16-5-3-2-4-6-16/h2-10,21H,11-14H2,1H3
InChIKeyOTRHSAWGPJYRPT-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.28
Rot. Bonds4

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

2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 67372590) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
PubChem CID67372590
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)cc1
InChIInChI=1S/C20H21N3O3S/c1-15-7-9-17(10-8-15)27(25,26)22-12-11-18-19(14-22)21-23(20(18)24)13-16-5-3-2-4-6-16/h2-10,21H,11-14H2,1H3
InChIKeyOTRHSAWGPJYRPT-UHFFFAOYSA-N
XLogP2.28
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[(1-benzyl-4-piperidinyl)carbonyl]-4-methylbenzenesulfonohydrazide
CID 3794344
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
N-benzyl-N-(2-hydrazinyl-2-oxoethyl)-4-methylbenzenesulfonamide
CID 846482
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-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 10433459
5-[(4-methylphenyl)sulfonyl]-2-phenyl-1,2,4,5,6,7-hexahydro-3H-pyrazolo[4,3-c]pyridin-3-one
CID 53358167
2-Benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53358624
2-Benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67371971
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
2,6-Dibenzyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67373232

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 67372590) is 2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is Cc1ccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)cc1.
What is the InChIKey of 2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The InChIKey is OTRHSAWGPJYRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-15-7-9-17(10-8-15)27(25,26)22-12-11-18-19(14-22)21-23(20(18)24)13-16-5-3-2-4-6-16/h2-10,21H,11-14H2,1H3.
What are the key properties of 2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
2-benzyl-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 383.47 g/mol, XLogP of 2.28, 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-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 67372590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).