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

C21H15F4N3O2 — CID 58370554

IUPAC4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione
SMILESCc1cc(Cn2nc(C(F)(F)F)cc2C)ccc1N1C(=O)c2cccc(F)c2C1=O
InChIInChI=1S/C21H15F4N3O2/c1-11-8-13(10-27-12(2)9-17(26-27)21(23,24)25)6-7-16(11)28-19(29)14-4-3-5-15(22)18(14)20(28)30/h3-9H,10H2,1-2H3
InChIKeyIZKCWIQFGIUUAZ-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.51
Rot. Bonds3

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

4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione (PubChem CID 58370554) has the molecular formula C21H15F4N3O2 and a molecular weight of 417.36 g/mol. Its IUPAC name is 4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione
PubChem CID58370554
Molecular FormulaC21H15F4N3O2
Molecular Weight417.36 g/mol
Exact Mass417.11
IUPAC Name4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione
SMILESCc1cc(Cn2nc(C(F)(F)F)cc2C)ccc1N1C(=O)c2cccc(F)c2C1=O
InChIInChI=1S/C21H15F4N3O2/c1-11-8-13(10-27-12(2)9-17(26-27)21(23,24)25)6-7-16(11)28-19(29)14-4-3-5-15(22)18(14)20(28)30/h3-9H,10H2,1-2H3
InChIKeyIZKCWIQFGIUUAZ-UHFFFAOYSA-N
XLogP4.51
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-Pyrrolidinylcarbonyl)phenyl]-3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Indazole
CID 4862343
1-{4-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 24827139
1-{3-Fluoro-4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazole
CID 25015613
4-[5-[[3-Fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpyrazol-3-yl]-2-methylbenzamide
CID 56651044
(6-fluoro-1-isopropyl-1H-indazol-3-yl)(4-(2-(trifluoro-methyl)phenyl)piperidin-1-yl)methanone
CID 117607488
(1-ethyl-6-fluoro-1H-indazol-3-yl)(4-(2-(trifluoromethyl)phenyl) piperidin-1-yl)methanone
CID 117607502
1-{4-[1,1-Difluoro-2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazole
CID 24826095
N-butyl-N-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide
CID 24826945
2-Fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone
CID 24826094
2-[3-(3,5-Dimethyl-pyrazol-1-yl)-3-oxo-propyl]-isoindole-1,3-dione
CID 749960
2,3-Dihydroindol-1-yl-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 2678419
N~5~-{[1-(4-fluorobenzoyl)-2,3-dihydro-1H-indol-5-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
CID 16033259

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione (CID 58370554) is 4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione is Cc1cc(Cn2nc(C(F)(F)F)cc2C)ccc1N1C(=O)c2cccc(F)c2C1=O.
What is the InChIKey of 4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione?
The InChIKey is IZKCWIQFGIUUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O2/c1-11-8-13(10-27-12(2)9-17(26-27)21(23,24)25)6-7-16(11)28-19(29)14-4-3-5-15(22)18(14)20(28)30/h3-9H,10H2,1-2H3.
What are the key properties of 4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione?
4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione has a molecular weight of 417.36 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 58370554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).