2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

C14H17N3O3S — CID 67371971

IUPAC2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCS(=O)(=O)N1CCc2c([nH]n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C14H17N3O3S/c1-21(19,20)16-8-7-12-13(10-16)15-17(14(12)18)9-11-5-3-2-4-6-11/h2-6,15H,7-10H2,1H3
InChIKeyXKTHIKRATSYRDY-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.54
Rot. Bonds3

About 2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 67371971) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
PubChem CID67371971
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCS(=O)(=O)N1CCc2c([nH]n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C14H17N3O3S/c1-21(19,20)16-8-7-12-13(10-16)15-17(14(12)18)9-11-5-3-2-4-6-11/h2-6,15H,7-10H2,1H3
InChIKeyXKTHIKRATSYRDY-UHFFFAOYSA-N
XLogP0.54
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 67371971) is 2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is CS(=O)(=O)N1CCc2c([nH]n(Cc3ccccc3)c2=O)C1.
What is the InChIKey of 2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The InChIKey is XKTHIKRATSYRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-21(19,20)16-8-7-12-13(10-16)15-17(14(12)18)9-11-5-3-2-4-6-11/h2-6,15H,7-10H2,1H3.
What are the key properties of 2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 307.37 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 67371971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).