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

C22H26N4O3S — CID 67377280

IUPAC2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4N(C)C)c3=O)C2)cc1
InChIInChI=1S/C22H26N4O3S/c1-16-8-10-18(11-9-16)30(28,29)25-13-12-19-20(15-25)23-26(22(19)27)14-17-6-4-5-7-21(17)24(2)3/h4-11,23H,12-15H2,1-3H3
InChIKeyVEQHWEUDVUEBLO-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.35
Rot. Bonds5

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

2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 67377280) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
PubChem CID67377280
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4N(C)C)c3=O)C2)cc1
InChIInChI=1S/C22H26N4O3S/c1-16-8-10-18(11-9-16)30(28,29)25-13-12-19-20(15-25)23-26(22(19)27)14-17-6-4-5-7-21(17)24(2)3/h4-11,23H,12-15H2,1-3H3
InChIKeyVEQHWEUDVUEBLO-UHFFFAOYSA-N
XLogP2.35
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 67377280) is 2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is Cc1ccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4N(C)C)c3=O)C2)cc1.
What is the InChIKey of 2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The InChIKey is VEQHWEUDVUEBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-16-8-10-18(11-9-16)30(28,29)25-13-12-19-20(15-25)23-26(22(19)27)14-17-6-4-5-7-21(17)24(2)3/h4-11,23H,12-15H2,1-3H3.
What are the key properties of 2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 426.54 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)phenyl]methyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 67377280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).