6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H18FN7O2 — CID 137257511

About 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137257511) has the molecular formula C22H18FN7O2 and a molecular weight of 431.43 g/mol. Its IUPAC name is 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137257511
• Molecular Formula: C22H18FN7O2
• Molecular Weight: 431.43 g/mol
• Exact Mass: 431.15
• IUPAC Name: 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(NCCCc2nc(-c3ccc(F)cc3)no2)nc2c1cnn2-c1ccccc1
• InChI: InChI=1S/C22H18FN7O2/c23-15-10-8-14(9-11-15)19-26-18(32-29-19)7-4-12-24-22-27-20-17(21(31)28-22)13-25-30(20)16-5-2-1-3-6-16/h1-3,5-6,8-11,13H,4,7,12H2,(H2,24,27,28,31)
• InChIKey: ZZVFTBRNOSWYOP-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.43
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137257511) is 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(NCCCc2nc(-c3ccc(F)cc3)no2)nc2c1cnn2-c1ccccc1.

What is the InChIKey of 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is ZZVFTBRNOSWYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2/c23-15-10-8-14(9-11-15)19-26-18(32-29-19)7-4-12-24-22-27-20-17(21(31)28-22)13-25-30(20)16-5-2-1-3-6-16/h1-3,5-6,8-11,13H,4,7,12H2,(H2,24,27,28,31).

What are the key properties of 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 431.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137257511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).