3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile

C16H18N4O3S — CID 67375527

About 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile

3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile (PubChem CID 67375527) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile
• PubChem CID: 67375527
• Molecular Formula: C16H18N4O3S
• Molecular Weight: 346.41 g/mol
• Exact Mass: 346.11
• IUPAC Name: 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile
• SMILES: Cc1ccc(S(=O)(=O)N2CCc3c([nH]n(CCC#N)c3=O)C2)cc1
• InChI: InChI=1S/C16H18N4O3S/c1-12-3-5-13(6-4-12)24(22,23)19-10-7-14-15(11-19)18-20(16(14)21)9-2-8-17/h3-6,18H,2,7,9-11H2,1H3
• InChIKey: ZOLOQVHMZGVCGH-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 98.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.41
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile?

The IUPAC name of 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile (CID 67375527) is 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile.

What is the SMILES notation for 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile?

The canonical SMILES for 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile is Cc1ccc(S(=O)(=O)N2CCc3c([nH]n(CCC#N)c3=O)C2)cc1.

What is the InChIKey of 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile?

The InChIKey is ZOLOQVHMZGVCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-12-3-5-13(6-4-12)24(22,23)19-10-7-14-15(11-19)18-20(16(14)21)9-2-8-17/h3-6,18H,2,7,9-11H2,1H3.

What are the key properties of 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile?

3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile has a molecular weight of 346.41 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]propanenitrile is sourced from PubChem (CID 67375527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).