1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C26H24F2N6O2S2 — CID 78356656

About 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 78356656) has the molecular formula C26H24F2N6O2S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 78356656
• Molecular Formula: C26H24F2N6O2S2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.14
• IUPAC Name: 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
• SMILES: O=C1NC(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)NC2C1CNN2c1ccc(F)cc1
• InChI: InChI=1S/C26H24F2N6O2S2/c27-16-5-3-15(4-6-16)21-12-20(22-2-1-11-37-22)32-34(21)23(35)14-38-26-30-24-19(25(36)31-26)13-29-33(24)18-9-7-17(28)8-10-18/h1-11,19,21,24,26,29-30H,12-14H2,(H,31,36)
• InChIKey: IPJSOXFWQIVYTG-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 89.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 78356656) is 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is O=C1NC(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)NC2C1CNN2c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is IPJSOXFWQIVYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O2S2/c27-16-5-3-15(4-6-16)21-12-20(22-2-1-11-37-22)32-34(21)23(35)14-38-26-30-24-19(25(36)31-26)13-29-33(24)18-9-7-17(28)8-10-18/h1-11,19,21,24,26,29-30H,12-14H2,(H,31,36).

What are the key properties of 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?

1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 554.65 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 78356656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).