2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione

C26H17F4N3O2 — CID 58806650

IUPAC2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H17F4N3O2/c27-18-9-11-19(12-10-18)33-22(15-23(31-33)26(28,29)30)17-7-5-16(6-8-17)13-14-32-24(34)20-3-1-2-4-21(20)25(32)35/h1-12,15H,13-14H2
InChIKeyJFPSNTVHZONMTF-UHFFFAOYSA-N
MW479.43 g/mol
LogP5.54
Rot. Bonds5

About 2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione

2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione (PubChem CID 58806650) has the molecular formula C26H17F4N3O2 and a molecular weight of 479.43 g/mol. Its IUPAC name is 2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione
PubChem CID58806650
Molecular FormulaC26H17F4N3O2
Molecular Weight479.43 g/mol
Exact Mass479.13
IUPAC Name2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H17F4N3O2/c27-18-9-11-19(12-10-18)33-22(15-23(31-33)26(28,29)30)17-7-5-16(6-8-17)13-14-32-24(34)20-3-1-2-4-21(20)25(32)35/h1-12,15H,13-14H2
InChIKeyJFPSNTVHZONMTF-UHFFFAOYSA-N
XLogP5.54
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.43
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione (CID 58806650) is 2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is JFPSNTVHZONMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N3O2/c27-18-9-11-19(12-10-18)33-22(15-23(31-33)26(28,29)30)17-7-5-16(6-8-17)13-14-32-24(34)20-3-1-2-4-21(20)25(32)35/h1-12,15H,13-14H2.
What are the key properties of 2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione?
2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 479.43 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 58806650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).