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

C13H15N3O3S — CID 53358168

IUPAC5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESCS(=O)(=O)N1CCc2[nH]n(-c3ccccc3)c(=O)c2C1
InChIInChI=1S/C13H15N3O3S/c1-20(18,19)15-8-7-12-11(9-15)13(17)16(14-12)10-5-3-2-4-6-10/h2-6,14H,7-9H2,1H3
InChIKeyLEMRYHURXLEJJZ-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.48
Rot. Bonds2

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

5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 53358168) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID53358168
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESCS(=O)(=O)N1CCc2[nH]n(-c3ccccc3)c(=O)c2C1
InChIInChI=1S/C13H15N3O3S/c1-20(18,19)15-8-7-12-11(9-15)13(17)16(14-12)10-5-3-2-4-6-10/h2-6,14H,7-9H2,1H3
InChIKeyLEMRYHURXLEJJZ-UHFFFAOYSA-N
XLogP0.48
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (CID 53358168) is 5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is CS(=O)(=O)N1CCc2[nH]n(-c3ccccc3)c(=O)c2C1.
What is the InChIKey of 5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is LEMRYHURXLEJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-20(18,19)15-8-7-12-11(9-15)13(17)16(14-12)10-5-3-2-4-6-10/h2-6,14H,7-9H2,1H3.
What are the key properties of 5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 293.35 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 53358168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).