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

C16H22N4O3S — CID 123534684

IUPAC2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCNCCn1[nH]c2c(c1=O)CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C16H22N4O3S/c1-12-3-5-13(6-4-12)24(22,23)19-9-7-14-15(11-19)18-20(16(14)21)10-8-17-2/h3-6,17-18H,7-11H2,1-2H3
InChIKeyLXNFFZIPOMITPC-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.45
Rot. Bonds5

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

2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 123534684) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
PubChem CID123534684
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESCNCCn1[nH]c2c(c1=O)CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C16H22N4O3S/c1-12-3-5-13(6-4-12)24(22,23)19-9-7-14-15(11-19)18-20(16(14)21)10-8-17-2/h3-6,17-18H,7-11H2,1-2H3
InChIKeyLXNFFZIPOMITPC-UHFFFAOYSA-N
XLogP0.45
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 123534684) is 2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is CNCCn1[nH]c2c(c1=O)CCN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The InChIKey is LXNFFZIPOMITPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-12-3-5-13(6-4-12)24(22,23)19-9-7-14-15(11-19)18-20(16(14)21)10-8-17-2/h3-6,17-18H,7-11H2,1-2H3.
What are the key properties of 2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 350.44 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 123534684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).