2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane

C22H18F5N3O2 — CID 145446259

IUPAC2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane
SMILESCC.O=C1c2ccccc2C(=O)N1Cc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F
InChIInChI=1S/C20H12F5N3O2.C2H6/c21-17(22)16-11(9-27-18(29)14-3-1-2-4-15(14)19(27)30)10-28(26-16)13-7-5-12(6-8-13)20(23,24)25;1-2/h1-8,10,17H,9H2;1-2H3
InChIKeyQYRNEJTZUBBXBM-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.65
Rot. Bonds4

About 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane

2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane (PubChem CID 145446259) has the molecular formula C22H18F5N3O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane
PubChem CID145446259
Molecular FormulaC22H18F5N3O2
Molecular Weight451.40 g/mol
Exact Mass451.13
IUPAC Name2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane
SMILESCC.O=C1c2ccccc2C(=O)N1Cc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F
InChIInChI=1S/C20H12F5N3O2.C2H6/c21-17(22)16-11(9-27-18(29)14-3-1-2-4-15(14)19(27)30)10-28(26-16)13-7-5-12(6-8-13)20(23,24)25;1-2/h1-8,10,17H,9H2;1-2H3
InChIKeyQYRNEJTZUBBXBM-UHFFFAOYSA-N
XLogP5.65
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.65
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-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane?
The IUPAC name of 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane (CID 145446259) is 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane.
What is the SMILES notation for 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane?
The canonical SMILES for 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane is CC.O=C1c2ccccc2C(=O)N1Cc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F.
What is the InChIKey of 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane?
The InChIKey is QYRNEJTZUBBXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N3O2.C2H6/c21-17(22)16-11(9-27-18(29)14-3-1-2-4-15(14)19(27)30)10-28(26-16)13-7-5-12(6-8-13)20(23,24)25;1-2/h1-8,10,17H,9H2;1-2H3.
What are the key properties of 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane?
2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane has a molecular weight of 451.40 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione;ethane is sourced from PubChem (CID 145446259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).