1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C15H12F4N4O4 — CID 137276545

About 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137276545) has the molecular formula C15H12F4N4O4 and a molecular weight of 388.28 g/mol. Its IUPAC name is 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
• PubChem CID: 137276545
• Molecular Formula: C15H12F4N4O4
• Molecular Weight: 388.28 g/mol
• Exact Mass: 388.08
• IUPAC Name: 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
• SMILES: C[C@H](c1ccc(OC(F)(F)F)c(F)c1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21
• InChI: InChI=1S/C15H12F4N4O4/c1-6(7-2-3-10(8(16)4-7)27-15(17,18)19)23-12-11(9(5-24)22-23)13(25)21-14(26)20-12/h2-4,6,24H,5H2,1H3,(H2,20,21,25,26)/t6-/m1/s1
• InChIKey: QZFYMJXHXCXDMH-ZCFIWIBFSA-N
• XLogP: 1.55
• TPSA: 113.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.28
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?

The IUPAC name of 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137276545) is 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is C[C@H](c1ccc(OC(F)(F)F)c(F)c1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21.

What is the InChIKey of 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?

The InChIKey is QZFYMJXHXCXDMH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C15H12F4N4O4/c1-6(7-2-3-10(8(16)4-7)27-15(17,18)19)23-12-11(9(5-24)22-23)13(25)21-14(26)20-12/h2-4,6,24H,5H2,1H3,(H2,20,21,25,26)/t6-/m1/s1.

What are the key properties of 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?

1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 388.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137276545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).