5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

C97H93BrN22O10S4 — CID 90793849

About 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 90793849) has the molecular formula C97H93BrN22O10S4 and a molecular weight of 1935.13 g/mol. Its IUPAC name is 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 90793849
• Molecular Formula: C97H93BrN22O10S4
• Molecular Weight: 1935.13 g/mol
• Exact Mass: 1932.55
• IUPAC Name: 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCN(c2ccccn2)CC1.CC(=O)C1(c2ccccc2)CCN(C(=O)C(c2ccccc2)n2cnc3[nH][nH]c(=O)c3c2=S)CC1.O=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCC(O)(c2ccc(Br)cc2)CC1.O=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCC(O)(c2ccccc2)CC1
• InChI: InChI=1S/C26H25N5O3S.C24H22BrN5O3S.C24H23N5O3S.C23H23N7OS/c1-17(32)26(19-10-6-3-7-11-19)12-14-30(15-13-26)24(34)21(18-8-4-2-5-9-18)31-16-27-22-20(25(31)35)23(33)29-28-22;25-17-8-6-16(7-9-17)24(33)10-12-29(13-11-24)22(32)19(15-4-2-1-3-5-15)30-14-26-20-18(23(30)34)21(31)28-27-20;30-21-18-20(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;1-16(28-11-13-29(14-12-28)18-9-5-6-10-24-18)20(17-7-3-2-4-8-17)30-15-25-21-19(23(30)32)22(31)27-26-21/h2-11,16,21H,12-15H2,1H3,(H2,28,29,33);1-9,14,19,33H,10-13H2,(H2,27,28,31);1-10,15,19,32H,11-14H2,(H2,26,27,30);2-10,15,20H,1,11-14H2,(H2,26,27,31)
• InChIKey: BIBIWBXDQYLLFZ-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 403.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1935.13
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (CID 90793849) is 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is C=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCN(c2ccccn2)CC1.CC(=O)C1(c2ccccc2)CCN(C(=O)C(c2ccccc2)n2cnc3[nH][nH]c(=O)c3c2=S)CC1.O=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCC(O)(c2ccc(Br)cc2)CC1.O=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCC(O)(c2ccccc2)CC1.

What is the InChIKey of 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is BIBIWBXDQYLLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S.C24H22BrN5O3S.C24H23N5O3S.C23H23N7OS/c1-17(32)26(19-10-6-3-7-11-19)12-14-30(15-13-26)24(34)21(18-8-4-2-5-9-18)31-16-27-22-20(25(31)35)23(33)29-28-22;25-17-8-6-16(7-9-17)24(33)10-12-29(13-11-24)22(32)19(15-4-2-1-3-5-15)30-14-26-20-18(23(30)34)21(31)28-27-20;30-21-18-20(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;1-16(28-11-13-29(14-12-28)18-9-5-6-10-24-18)20(17-7-3-2-4-8-17)30-15-25-21-19(23(30)32)22(31)27-26-21/h2-11,16,21H,12-15H2,1H3,(H2,28,29,33);1-9,14,19,33H,10-13H2,(H2,27,28,31);1-10,15,19,32H,11-14H2,(H2,26,27,30);2-10,15,20H,1,11-14H2,(H2,26,27,31).

What are the key properties of 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 1935.13 g/mol, XLogP of 13.15, 18 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-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;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 90793849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).