5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole

C23H13Br2F3N2 — CID 134266187

IUPAC5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole
SMILESFC(F)(F)c1cc2n(n1)C(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc1-2
InChIInChI=1S/C23H13Br2F3N2/c24-16-9-5-14(6-10-16)22(15-7-11-17(25)12-8-15)19-4-2-1-3-18(19)20-13-21(23(26,27)28)29-30(20)22/h1-13H
InChIKeySSGHUDDPUGVGTM-UHFFFAOYSA-N
MW534.17 g/mol
LogP7.25
Rot. Bonds2

About 5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole

5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole (PubChem CID 134266187) has the molecular formula C23H13Br2F3N2 and a molecular weight of 534.17 g/mol. Its IUPAC name is 5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole.

Molecular Properties

Compound Name5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole
PubChem CID134266187
Molecular FormulaC23H13Br2F3N2
Molecular Weight534.17 g/mol
Exact Mass531.94
IUPAC Name5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole
SMILESFC(F)(F)c1cc2n(n1)C(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc1-2
InChIInChI=1S/C23H13Br2F3N2/c24-16-9-5-14(6-10-16)22(15-7-11-17(25)12-8-15)19-4-2-1-3-18(19)20-13-21(23(26,27)28)29-30(20)22/h1-13H
InChIKeySSGHUDDPUGVGTM-UHFFFAOYSA-N
XLogP7.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.17
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole?
The IUPAC name of 5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole (CID 134266187) is 5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole.
What is the SMILES notation for 5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole?
The canonical SMILES for 5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole is FC(F)(F)c1cc2n(n1)C(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc1-2.
What is the InChIKey of 5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole?
The InChIKey is SSGHUDDPUGVGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Br2F3N2/c24-16-9-5-14(6-10-16)22(15-7-11-17(25)12-8-15)19-4-2-1-3-18(19)20-13-21(23(26,27)28)29-30(20)22/h1-13H.
What are the key properties of 5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole?
5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole has a molecular weight of 534.17 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole is sourced from PubChem (CID 134266187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).