3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H13F5N4O2 — CID 137106852

About 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106852) has the molecular formula C16H13F5N4O2 and a molecular weight of 388.30 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137106852
• Molecular Formula: C16H13F5N4O2
• Molecular Weight: 388.30 g/mol
• Exact Mass: 388.10
• IUPAC Name: 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1nc2c(c(C(F)F)nn2[C@H](C)c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1
• InChI: InChI=1S/C16H13F5N4O2/c1-7(9-3-5-10(6-4-9)27-16(19,20)21)25-14-11(12(24-25)13(17)18)15(26)23-8(2)22-14/h3-7,13H,1-2H3,(H,22,23,26)/t7-/m1/s1
• InChIKey: DLGHEDFSUNBQQS-SSDOTTSWSA-N
• XLogP: 3.87
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.30
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106852) is 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C(F)F)nn2[C@H](C)c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1.

What is the InChIKey of 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is DLGHEDFSUNBQQS-SSDOTTSWSA-N. The full InChI is InChI=1S/C16H13F5N4O2/c1-7(9-3-5-10(6-4-9)27-16(19,20)21)25-14-11(12(24-25)13(17)18)15(26)23-8(2)22-14/h3-7,13H,1-2H3,(H,22,23,26)/t7-/m1/s1.

What are the key properties of 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 388.30 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).