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

C21H16F3N3O2 — CID 58370486

IUPAC2-[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)c2ccccc2C1=O
InChIInChI=1S/C21H16F3N3O2/c1-12-9-14(11-26-13(2)10-18(25-26)21(22,23)24)7-8-17(12)27-19(28)15-5-3-4-6-16(15)20(27)29/h3-10H,11H2,1-2H3
InChIKeyJFGZBTYQBTZLCA-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.37
Rot. Bonds3

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

2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione (PubChem CID 58370486) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione
PubChem CID58370486
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name2-[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)c2ccccc2C1=O
InChIInChI=1S/C21H16F3N3O2/c1-12-9-14(11-26-13(2)10-18(25-26)21(22,23)24)7-8-17(12)27-19(28)15-5-3-4-6-16(15)20(27)29/h3-10H,11H2,1-2H3
InChIKeyJFGZBTYQBTZLCA-UHFFFAOYSA-N
XLogP4.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.37
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-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione (CID 58370486) is 2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 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)c2ccccc2C1=O.
What is the InChIKey of 2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione?
The InChIKey is JFGZBTYQBTZLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-12-9-14(11-26-13(2)10-18(25-26)21(22,23)24)7-8-17(12)27-19(28)15-5-3-4-6-16(15)20(27)29/h3-10H,11H2,1-2H3.
What are the key properties of 2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione?
2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione has a molecular weight of 399.37 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 58370486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).