4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one

C76H67F3N16O6 — CID 159701385

About 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one

4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one (PubChem CID 159701385) has the molecular formula C76H67F3N16O6 and a molecular weight of 1357.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one
• PubChem CID: 159701385
• Molecular Formula: C76H67F3N16O6
• Molecular Weight: 1357.47 g/mol
• Exact Mass: 1356.54
• IUPAC Name: 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one
• SMILES: Cc1cn(-c2ccc(/C=C/C3=NC(=O)C(c4ccc(F)cc4)N4CCCN34)c3c2CC3)cn1.Cc1cn(-c2ccc(/C=C/C3=NC(=O)C(c4ccc(F)cc4)N4CCCN34)c3c2OCO3)cn1.Cc1cn(-c2ccc(/C=C/C3=NC(=O)C(c4ccc(F)cc4)N4CCCN34)c3cnoc23)cn1
• InChI: InChI=1S/C26H24FN5O.C25H21FN6O2.C25H22FN5O3/c1-17-15-30(16-28-17)23-11-5-18(21-9-10-22(21)23)6-12-24-29-26(33)25(32-14-2-13-31(24)32)19-3-7-20(27)8-4-19;1-16-14-30(15-27-16)21-9-5-17(20-13-28-34-24(20)21)6-10-22-29-25(33)23(32-12-2-11-31(22)32)18-3-7-19(26)8-4-18;1-16-13-29(14-27-16)20-9-5-18(23-24(20)34-15-33-23)6-10-21-28-25(32)22(31-12-2-11-30(21)31)17-3-7-19(26)8-4-17/h3-8,11-12,15-16,25H,2,9-10,13-14H2,1H3;3-10,13-15,23H,2,11-12H2,1H3;3-10,13-14,22H,2,11-12,15H2,1H3/b12-6+;2*10-6+
• InChIKey: MXQXKHPFJZSVSA-NTRYPBALSA-N
• XLogP: 11.78
• TPSA: 205.68 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.47
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?

The IUPAC name of 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one (CID 159701385) is 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one.

What is the SMILES notation for 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?

The canonical SMILES for 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one is Cc1cn(-c2ccc(/C=C/C3=NC(=O)C(c4ccc(F)cc4)N4CCCN34)c3c2CC3)cn1.Cc1cn(-c2ccc(/C=C/C3=NC(=O)C(c4ccc(F)cc4)N4CCCN34)c3c2OCO3)cn1.Cc1cn(-c2ccc(/C=C/C3=NC(=O)C(c4ccc(F)cc4)N4CCCN34)c3cnoc23)cn1.

What is the InChIKey of 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?

The InChIKey is MXQXKHPFJZSVSA-NTRYPBALSA-N. The full InChI is InChI=1S/C26H24FN5O.C25H21FN6O2.C25H22FN5O3/c1-17-15-30(16-28-17)23-11-5-18(21-9-10-22(21)23)6-12-24-29-26(33)25(32-14-2-13-31(24)32)19-3-7-20(27)8-4-19;1-16-14-30(15-27-16)21-9-5-17(20-13-28-34-24(20)21)6-10-22-29-25(33)23(32-12-2-11-31(22)32)18-3-7-19(26)8-4-18;1-16-13-29(14-27-16)20-9-5-18(23-24(20)34-15-33-23)6-10-21-28-25(32)22(31-12-2-11-30(21)31)17-3-7-19(26)8-4-17/h3-8,11-12,15-16,25H,2,9-10,13-14H2,1H3;3-10,13-15,23H,2,11-12H2,1H3;3-10,13-14,22H,2,11-12,15H2,1H3/b12-6+;2*10-6+.

What are the key properties of 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?

4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one has a molecular weight of 1357.47 g/mol, XLogP of 11.78, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one;4-(4-fluorophenyl)-1-[(E)-2-[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one is sourced from PubChem (CID 159701385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).