5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C15H15F3N4O — CID 154825939

IUPAC5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCNCc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C15H15F3N4O/c1-19-5-9-3-2-4-10-7-22(8-11(9)10)12-6-20-21-14(23)13(12)15(16,17)18/h2-4,6,13,19H,5,7-8H2,1H3
InChIKeyWWEZHIRTCQDUFI-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.73
Rot. Bonds3

About 5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825939) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825939
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCNCc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C15H15F3N4O/c1-19-5-9-3-2-4-10-7-22(8-11(9)10)12-6-20-21-14(23)13(12)15(16,17)18/h2-4,6,13,19H,5,7-8H2,1H3
InChIKeyWWEZHIRTCQDUFI-UHFFFAOYSA-N
XLogP2.73
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825939) is 5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CNCc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is WWEZHIRTCQDUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-19-5-9-3-2-4-10-7-22(8-11(9)10)12-6-20-21-14(23)13(12)15(16,17)18/h2-4,6,13,19H,5,7-8H2,1H3.
What are the key properties of 5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 324.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).