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

C15H13F3N4O2 — CID 138020713

IUPAC2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(NCc3cc(C(F)(F)F)nn3C)cc2C1=O
InChIInChI=1S/C15H13F3N4O2/c1-21-13(23)10-4-3-8(5-11(10)14(21)24)19-7-9-6-12(15(16,17)18)20-22(9)2/h3-6,19H,7H2,1-2H3
InChIKeyVJNULJSNLMKOKI-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.28
Rot. Bonds3

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

2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione (PubChem CID 138020713) has the molecular formula C15H13F3N4O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione
PubChem CID138020713
Molecular FormulaC15H13F3N4O2
Molecular Weight338.29 g/mol
Exact Mass338.10
IUPAC Name2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(NCc3cc(C(F)(F)F)nn3C)cc2C1=O
InChIInChI=1S/C15H13F3N4O2/c1-21-13(23)10-4-3-8(5-11(10)14(21)24)19-7-9-6-12(15(16,17)18)20-22(9)2/h3-6,19H,7H2,1-2H3
InChIKeyVJNULJSNLMKOKI-UHFFFAOYSA-N
XLogP2.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
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-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione (CID 138020713) is 2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione is CN1C(=O)c2ccc(NCc3cc(C(F)(F)F)nn3C)cc2C1=O.
What is the InChIKey of 2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione?
The InChIKey is VJNULJSNLMKOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2/c1-21-13(23)10-4-3-8(5-11(10)14(21)24)19-7-9-6-12(15(16,17)18)20-22(9)2/h3-6,19H,7H2,1-2H3.
What are the key properties of 2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione?
2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione has a molecular weight of 338.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 138020713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).