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

C17H24N4O4S — CID 123838636

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

2-[2-(2-hydroxyethylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 123838636) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
• PubChem CID: 123838636
• Molecular Formula: C17H24N4O4S
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.15
• IUPAC Name: 2-[2-(2-hydroxyethylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
• SMILES: Cc1ccc(S(=O)(=O)N2CCc3c([nH]n(CCNCCO)c3=O)C2)cc1
• InChI: InChI=1S/C17H24N4O4S/c1-13-2-4-14(5-3-13)26(24,25)20-9-6-15-16(12-20)19-21(17(15)23)10-7-18-8-11-22/h2-5,18-19,22H,6-12H2,1H3
• InChIKey: SHOKDGTXOYQXQQ-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 107.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-(2-hydroxyethylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 123838636) is 2-[2-(2-hydroxyethylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

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

The canonical SMILES for 2-[2-(2-hydroxyethylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is Cc1ccc(S(=O)(=O)N2CCc3c([nH]n(CCNCCO)c3=O)C2)cc1.

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

The InChIKey is SHOKDGTXOYQXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-13-2-4-14(5-3-13)26(24,25)20-9-6-15-16(12-20)19-21(17(15)23)10-7-18-8-11-22/h2-5,18-19,22H,6-12H2,1H3.

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

2-[2-(2-hydroxyethylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 380.47 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethylamino)ethyl]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 123838636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).