6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C89H92F4N22O13 — CID 158973789

About 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 158973789) has the molecular formula C89H92F4N22O13 and a molecular weight of 1753.85 g/mol. Its IUPAC name is 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 158973789
• Molecular Formula: C89H92F4N22O13
• Molecular Weight: 1753.85 g/mol
• Exact Mass: 1752.72
• IUPAC Name: 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CCOc1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.COc1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.O=c1[nH]c(Cc2cc(OC(F)(F)F)ccc2F)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1.[C-]#[N+]c1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
• InChI: InChI=1S/C19H22N4O3.C18H16F4N4O3.C18H17N5O2.C18H20N4O3.C16H17N5O2/c1-2-26-16-6-4-3-5-13(16)11-17-21-18-15(19(24)22-17)12-20-23(18)14-7-9-25-10-8-14;19-14-2-1-12(29-18(20,21)22)7-10(14)8-15-24-16-13(17(27)25-15)9-23-26(16)11-3-5-28-6-4-11;1-19-15-5-3-2-4-12(15)10-16-21-17-14(18(24)22-16)11-20-23(17)13-6-8-25-9-7-13;1-24-15-5-3-2-4-12(15)10-16-20-17-14(18(23)21-16)11-19-22(17)13-6-8-25-9-7-13;22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h3-6,12,14H,2,7-11H2,1H3,(H,21,22,24);1-2,7,9,11H,3-6,8H2,(H,24,25,27);2-5,11,13H,6-10H2,(H,21,22,24);2-5,11,13H,6-10H2,1H3,(H,20,21,23);1-3,6,10,12H,4-5,7-9H2,(H,19,20,22)
• InChIKey: JODBXKAXHZIUKB-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 408.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.85
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 158973789) is 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCOc1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.COc1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.O=c1[nH]c(Cc2cc(OC(F)(F)F)ccc2F)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1.[C-]#[N+]c1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.

What is the InChIKey of 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is JODBXKAXHZIUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.C18H16F4N4O3.C18H17N5O2.C18H20N4O3.C16H17N5O2/c1-2-26-16-6-4-3-5-13(16)11-17-21-18-15(19(24)22-17)12-20-23(18)14-7-9-25-10-8-14;19-14-2-1-12(29-18(20,21)22)7-10(14)8-15-24-16-13(17(27)25-15)9-23-26(16)11-3-5-28-6-4-11;1-19-15-5-3-2-4-12(15)10-16-21-17-14(18(24)22-16)11-20-23(17)13-6-8-25-9-7-13;1-24-15-5-3-2-4-12(15)10-16-20-17-14(18(23)21-16)11-19-22(17)13-6-8-25-9-7-13;22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h3-6,12,14H,2,7-11H2,1H3,(H,21,22,24);1-2,7,9,11H,3-6,8H2,(H,24,25,27);2-5,11,13H,6-10H2,(H,21,22,24);2-5,11,13H,6-10H2,1H3,(H,20,21,23);1-3,6,10,12H,4-5,7-9H2,(H,19,20,22).

What are the key properties of 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1753.85 g/mol, XLogP of 11.70, 19 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 158973789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).