3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H17Cl3N4O3 — CID 135402968

About 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402968) has the molecular formula C21H17Cl3N4O3 and a molecular weight of 479.75 g/mol. Its IUPAC name is 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 135402968
• Molecular Formula: C21H17Cl3N4O3
• Molecular Weight: 479.75 g/mol
• Exact Mass: 478.04
• IUPAC Name: 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(OC)c3)[nH]c(=O)c12
• InChI: InChI=1S/C21H17Cl3N4O3/c1-3-14-18-20(28(27-14)19-12(23)8-11(22)9-13(19)24)25-17(26-21(18)30)7-10-4-5-15(29)16(6-10)31-2/h4-6,8-9,29H,3,7H2,1-2H3,(H,25,26,30)
• InChIKey: WMAATFOSBVBQSU-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.75
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402968) is 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(OC)c3)[nH]c(=O)c12.

What is the InChIKey of 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is WMAATFOSBVBQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O3/c1-3-14-18-20(28(27-14)19-12(23)8-11(22)9-13(19)24)25-17(26-21(18)30)7-10-4-5-15(29)16(6-10)31-2/h4-6,8-9,29H,3,7H2,1-2H3,(H,25,26,30).

What are the key properties of 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 479.75 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).