5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]

C55H39BrF6N4O2 — CID 160701725

About 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]

5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene] (PubChem CID 160701725) has the molecular formula C55H39BrF6N4O2 and a molecular weight of 981.83 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene].

Molecular Properties

• Compound Name: 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]
• PubChem CID: 160701725
• Molecular Formula: C55H39BrF6N4O2
• Molecular Weight: 981.83 g/mol
• Exact Mass: 980.22
• IUPAC Name: 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]
• SMILES: FC(F)(F)c1cc(-c2ccccc2Br)n(C2CCCCO2)n1.FC(F)(F)c1cc2n(n1)C1(c3ccccc3C=Cc3ccccc31)c1ccccc1-2.O=c1c2ccccc2ccc2ccccc12
• InChI: InChI=1S/C25H15F3N2.C15H14BrF3N2O.C15H10O/c26-25(27,28)23-15-22-18-9-3-6-12-21(18)24(30(22)29-23)19-10-4-1-7-16(19)13-14-17-8-2-5-11-20(17)24;16-11-6-2-1-5-10(11)12-9-13(15(17,18)19)20-21(12)14-7-3-4-8-22-14;16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-15H;1-2,5-6,9,14H,3-4,7-8H2;1-10H
• InChIKey: RQRYBACRARRWOP-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.83
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]?

The IUPAC name of 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene] (CID 160701725) is 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene].

What is the SMILES notation for 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]?

The canonical SMILES for 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene] is FC(F)(F)c1cc(-c2ccccc2Br)n(C2CCCCO2)n1.FC(F)(F)c1cc2n(n1)C1(c3ccccc3C=Cc3ccccc31)c1ccccc1-2.O=c1c2ccccc2ccc2ccccc12.

What is the InChIKey of 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]?

The InChIKey is RQRYBACRARRWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N2.C15H14BrF3N2O.C15H10O/c26-25(27,28)23-15-22-18-9-3-6-12-21(18)24(30(22)29-23)19-10-4-1-7-16(19)13-14-17-8-2-5-11-20(17)24;16-11-6-2-1-5-10(11)12-9-13(15(17,18)19)20-21(12)14-7-3-4-8-22-14;16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-15H;1-2,5-6,9,14H,3-4,7-8H2;1-10H.

What are the key properties of 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]?

5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene] has a molecular weight of 981.83 g/mol, XLogP of 14.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one;2-(trifluoromethyl)spiro[pyrazolo[5,1-a]isoindole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene] is sourced from PubChem (CID 160701725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).