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

C20H20FN3O5S2 — CID 71086805

IUPAC2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]n(-c4ccc(S(C)(=O)=O)cc4F)c3=O)C2)cc1
InChIInChI=1S/C20H20FN3O5S2/c1-13-3-5-14(6-4-13)31(28,29)23-10-9-16-18(12-23)22-24(20(16)25)19-8-7-15(11-17(19)21)30(2,26)27/h3-8,11,22H,9-10,12H2,1-2H3
InChIKeyGMPHFUNHTGLWLB-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.76
Rot. Bonds4

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

2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 71086805) has the molecular formula C20H20FN3O5S2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
PubChem CID71086805
Molecular FormulaC20H20FN3O5S2
Molecular Weight465.53 g/mol
Exact Mass465.08
IUPAC Name2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]n(-c4ccc(S(C)(=O)=O)cc4F)c3=O)C2)cc1
InChIInChI=1S/C20H20FN3O5S2/c1-13-3-5-14(6-4-13)31(28,29)23-10-9-16-18(12-23)22-24(20(16)25)19-8-7-15(11-17(19)21)30(2,26)27/h3-8,11,22H,9-10,12H2,1-2H3
InChIKeyGMPHFUNHTGLWLB-UHFFFAOYSA-N
XLogP1.76
TPSA109.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 71086805) is 2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is Cc1ccc(S(=O)(=O)N2CCc3c([nH]n(-c4ccc(S(C)(=O)=O)cc4F)c3=O)C2)cc1.
What is the InChIKey of 2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The InChIKey is GMPHFUNHTGLWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S2/c1-13-3-5-14(6-4-13)31(28,29)23-10-9-16-18(12-23)22-24(20(16)25)19-8-7-15(11-17(19)21)30(2,26)27/h3-8,11,22H,9-10,12H2,1-2H3.
What are the key properties of 2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 465.53 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylsulfonylphenyl)-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 71086805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).