2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione

C24H20F3N3O3 — CID 118280992

IUPAC2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione
SMILESC=C(c1ccccc1)c1c(N2C(=O)c3ccccc3C2=O)nn(C(C)OCC)c1C(F)(F)F
InChIInChI=1S/C24H20F3N3O3/c1-4-33-15(3)30-20(24(25,26)27)19(14(2)16-10-6-5-7-11-16)21(28-30)29-22(31)17-12-8-9-13-18(17)23(29)32/h5-13,15H,2,4H2,1,3H3
InChIKeyMEZZDOQUFMKCGZ-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.32
Rot. Bonds6

About 2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione

2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione (PubChem CID 118280992) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione
PubChem CID118280992
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione
SMILESC=C(c1ccccc1)c1c(N2C(=O)c3ccccc3C2=O)nn(C(C)OCC)c1C(F)(F)F
InChIInChI=1S/C24H20F3N3O3/c1-4-33-15(3)30-20(24(25,26)27)19(14(2)16-10-6-5-7-11-16)21(28-30)29-22(31)17-12-8-9-13-18(17)23(29)32/h5-13,15H,2,4H2,1,3H3
InChIKeyMEZZDOQUFMKCGZ-UHFFFAOYSA-N
XLogP5.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione (CID 118280992) is 2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione is C=C(c1ccccc1)c1c(N2C(=O)c3ccccc3C2=O)nn(C(C)OCC)c1C(F)(F)F.
What is the InChIKey of 2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione?
The InChIKey is MEZZDOQUFMKCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-4-33-15(3)30-20(24(25,26)27)19(14(2)16-10-6-5-7-11-16)21(28-30)29-22(31)17-12-8-9-13-18(17)23(29)32/h5-13,15H,2,4H2,1,3H3.
What are the key properties of 2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione?
2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione has a molecular weight of 455.44 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 118280992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).