6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C82H79F6N26O8+ — CID 160912076

About 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 160912076) has the molecular formula C82H79F6N26O8+ and a molecular weight of 1670.70 g/mol. Its IUPAC name is 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 160912076
• Molecular Formula: C82H79F6N26O8+
• Molecular Weight: 1670.70 g/mol
• Exact Mass: 1669.65
• IUPAC Name: 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1ncn(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)n1.O=c1[nH]c(Cc2ccccc2-c2cccnn2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2-n2c[n+](C(F)(F)F)cn2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2-n2ccc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1
• InChI: InChI=1S/C21H19F3N6O2.C21H20N6O2.C20H18F3N7O2.C20H21N7O2/c22-21(23,24)17-5-8-29(28-17)16-4-2-1-3-13(16)11-18-26-19-15(20(31)27-18)12-25-30(19)14-6-9-32-10-7-14;28-21-17-13-23-27(15-7-10-29-11-8-15)20(17)24-19(25-21)12-14-4-1-2-5-16(14)18-6-3-9-22-26-18;21-20(22,23)28-11-25-29(12-28)16-4-2-1-3-13(16)9-17-26-18-15(19(31)27-17)10-24-30(18)14-5-7-32-8-6-14;1-13-21-12-26(25-13)17-5-3-2-4-14(17)10-18-23-19-16(20(28)24-18)11-22-27(19)15-6-8-29-9-7-15/h1-5,8,12,14H,6-7,9-11H2,(H,26,27,31);1-6,9,13,15H,7-8,10-12H2,(H,24,25,28);1-4,10-12,14H,5-9H2;2-5,11-12,15H,6-10H2,1H3,(H,23,24,28)/p+1
• InChIKey: CEVHUHRRQCBPDK-UHFFFAOYSA-O
• XLogP: 9.75
• TPSA: 387.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.70
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 160912076) is 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ncn(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)n1.O=c1[nH]c(Cc2ccccc2-c2cccnn2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2-n2c[n+](C(F)(F)F)cn2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2-n2ccc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1.

What is the InChIKey of 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is CEVHUHRRQCBPDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19F3N6O2.C21H20N6O2.C20H18F3N7O2.C20H21N7O2/c22-21(23,24)17-5-8-29(28-17)16-4-2-1-3-13(16)11-18-26-19-15(20(31)27-18)12-25-30(19)14-6-9-32-10-7-14;28-21-17-13-23-27(15-7-10-29-11-8-15)20(17)24-19(25-21)12-14-4-1-2-5-16(14)18-6-3-9-22-26-18;21-20(22,23)28-11-25-29(12-28)16-4-2-1-3-13(16)9-17-26-18-15(19(31)27-17)10-24-30(18)14-5-7-32-8-6-14;1-13-21-12-26(25-13)17-5-3-2-4-14(17)10-18-23-19-16(20(28)24-18)11-22-27(19)15-6-8-29-9-7-15/h1-5,8,12,14H,6-7,9-11H2,(H,26,27,31);1-6,9,13,15H,7-8,10-12H2,(H,24,25,28);1-4,10-12,14H,5-9H2;2-5,11-12,15H,6-10H2,1H3,(H,23,24,28)/p+1.

What are the key properties of 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1670.70 g/mol, XLogP of 9.75, 16 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 160912076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).