cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

C69H71N17O10S3 — CID 91113937

About cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 91113937) has the molecular formula C69H71N17O10S3 and a molecular weight of 1394.64 g/mol. Its IUPAC name is cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 91113937
• Molecular Formula: C69H71N17O10S3
• Molecular Weight: 1394.64 g/mol
• Exact Mass: 1393.47
• IUPAC Name: cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=C(O)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S.CCN(CC)C(=O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.O=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=O.O=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S
• InChI: InChI=1S/C19H20N4O4.C19H20N4O3S.C17H19N5OS.C14H12N4O2S/c24-17-14-16(21-22-17)20-11-23(18(14)25)15(12-7-3-1-4-8-12)19(26)27-13-9-5-2-6-10-13;24-17-14-16(21-22-17)20-11-23(18(14)27)15(12-7-3-1-4-8-12)19(25)26-13-9-5-2-6-10-13;1-3-21(4-2)16(23)14(12-8-6-5-7-9-12)22-11-18-15-13(17(22)24)10-19-20-15;1-8(19)11(9-5-3-2-4-6-9)18-7-15-12-10(14(18)21)13(20)17-16-12/h2*1,3-4,7-8,11,13,15H,2,5-6,9-10H2,(H2,21,22,24);5-11,14H,3-4H2,1-2H3,(H,19,20);2-7,11,19H,1H2,(H2,16,17,20)
• InChIKey: BENMQBAVIWRIEI-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 356.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1394.64
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (CID 91113937) is cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is C=C(O)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S.CCN(CC)C(=O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.O=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=O.O=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S.

What is the InChIKey of cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is BENMQBAVIWRIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4.C19H20N4O3S.C17H19N5OS.C14H12N4O2S/c24-17-14-16(21-22-17)20-11-23(18(14)25)15(12-7-3-1-4-8-12)19(26)27-13-9-5-2-6-10-13;24-17-14-16(21-22-17)20-11-23(18(14)27)15(12-7-3-1-4-8-12)19(25)26-13-9-5-2-6-10-13;1-3-21(4-2)16(23)14(12-8-6-5-7-9-12)22-11-18-15-13(17(22)24)10-19-20-15;1-8(19)11(9-5-3-2-4-6-9)18-7-15-12-10(14(18)21)13(20)17-16-12/h2*1,3-4,7-8,11,13,15H,2,5-6,9-10H2,(H2,21,22,24);5-11,14H,3-4H2,1-2H3,(H,19,20);2-7,11,19H,1H2,(H2,16,17,20).

What are the key properties of cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 1394.64 g/mol, XLogP of 10.52, 16 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate;N,N-diethyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide;5-(2-hydroxy-1-phenylprop-2-enyl)-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 91113937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).