5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

C24H23N5O3S — CID 10115572

About 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 10115572) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 10115572
• Molecular Formula: C24H23N5O3S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.15
• IUPAC Name: 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
• SMILES: O=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCC(O)(c2ccccc2)CC1
• InChI: InChI=1S/C24H23N5O3S/c30-21-18-20(26-27-21)25-15-29(23(18)33)19(16-7-3-1-4-8-16)22(31)28-13-11-24(32,12-14-28)17-9-5-2-6-10-17/h1-10,15,19,32H,11-14H2,(H2,26,27,30)
• InChIKey: JNPSCYYRWFWKEI-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 107.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (CID 10115572) is 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is O=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCC(O)(c2ccccc2)CC1.

What is the InChIKey of 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is JNPSCYYRWFWKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c30-21-18-20(26-27-21)25-15-29(23(18)33)19(16-7-3-1-4-8-16)22(31)28-13-11-24(32,12-14-28)17-9-5-2-6-10-17/h1-10,15,19,32H,11-14H2,(H2,26,27,30).

What are the key properties of 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 461.55 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 10115572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).