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

C17H19F3N4O2 — CID 154825889

IUPAC5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN(C)CCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C17H19F3N4O2/c1-23(2)6-7-26-14-5-3-4-11-9-24(10-12(11)14)13-8-21-22-16(25)15(13)17(18,19)20/h3-5,8,15H,6-7,9-10H2,1-2H3
InChIKeyOCUVSUCROLKVCK-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.95
Rot. Bonds5

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

5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825889) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825889
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN(C)CCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C17H19F3N4O2/c1-23(2)6-7-26-14-5-3-4-11-9-24(10-12(11)14)13-8-21-22-16(25)15(13)17(18,19)20/h3-5,8,15H,6-7,9-10H2,1-2H3
InChIKeyOCUVSUCROLKVCK-UHFFFAOYSA-N
XLogP2.95
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one with MolForge

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Related Compounds

US10550105, Example 1
CID 154825668
US10550105, Example 2
CID 154825669
US10550105, Example 3
CID 154825670
US10550105, Example 4
CID 154825671
US10550105, Example 5
CID 154825672
US10550105, Example 19
CID 154825687
US10550105, Example 20
CID 154825688
US10550105, Example 21
CID 154825689
US10550105, Example 22
CID 154825690
US10550105, Example 50
CID 154825720
US10550105, Example 53
CID 154825723
US10550105, Example 54
CID 154825724

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825889) is 5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CN(C)CCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is OCUVSUCROLKVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-23(2)6-7-26-14-5-3-4-11-9-24(10-12(11)14)13-8-21-22-16(25)15(13)17(18,19)20/h3-5,8,15H,6-7,9-10H2,1-2H3.
What are the key properties of 5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 368.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).