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

C20H12F5N3O2 — CID 134203658

IUPAC2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F
InChIInChI=1S/C20H12F5N3O2/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/h1-8,10,17H,9H2
InChIKeyQWTLJTLJFONQOM-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.62
Rot. Bonds4

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

2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 134203658) has the molecular formula C20H12F5N3O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID134203658
Molecular FormulaC20H12F5N3O2
Molecular Weight421.33 g/mol
Exact Mass421.08
IUPAC Name2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F
InChIInChI=1S/C20H12F5N3O2/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/h1-8,10,17H,9H2
InChIKeyQWTLJTLJFONQOM-UHFFFAOYSA-N
XLogP4.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.62
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?
The IUPAC name of 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione (CID 134203658) is 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione is 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?
The InChIKey is QWTLJTLJFONQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N3O2/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/h1-8,10,17H,9H2.
What are the key properties of 2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione?
2-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 421.33 g/mol, XLogP of 4.62, 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 is sourced from PubChem (CID 134203658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).