3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H19F3N4O2 — CID 137106894

About 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106894) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137106894
• Molecular Formula: C18H19F3N4O2
• Molecular Weight: 380.37 g/mol
• Exact Mass: 380.15
• IUPAC Name: 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1nc2c(c(C(C)(C)O)nn2C(C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
• InChI: InChI=1S/C18H19F3N4O2/c1-9(11-5-7-12(8-6-11)18(19,20)21)25-15-13(14(24-25)17(3,4)27)16(26)23-10(2)22-15/h5-9,27H,1-4H3,(H,22,23,26)
• InChIKey: XWVJWVNPXRWXIS-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.37
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106894) is 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C(C)(C)O)nn2C(C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.

What is the InChIKey of 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is XWVJWVNPXRWXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-9(11-5-7-12(8-6-11)18(19,20)21)25-15-13(14(24-25)17(3,4)27)16(26)23-10(2)22-15/h5-9,27H,1-4H3,(H,22,23,26).

What are the key properties of 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 380.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).