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

C16H17F3N4O2 — CID 154825894

IUPAC5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCNCCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C16H17F3N4O2/c1-20-5-6-25-13-4-2-3-10-8-23(9-11(10)13)12-7-21-22-15(24)14(12)16(17,18)19/h2-4,7,14,20H,5-6,8-9H2,1H3
InChIKeyJYJQQJRYELYAFL-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.61
Rot. Bonds5

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

5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825894) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825894
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCNCCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C16H17F3N4O2/c1-20-5-6-25-13-4-2-3-10-8-23(9-11(10)13)12-7-21-22-15(24)14(12)16(17,18)19/h2-4,7,14,20H,5-6,8-9H2,1H3
InChIKeyJYJQQJRYELYAFL-UHFFFAOYSA-N
XLogP2.61
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825894) is 5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CNCCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is JYJQQJRYELYAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-20-5-6-25-13-4-2-3-10-8-23(9-11(10)13)12-7-21-22-15(24)14(12)16(17,18)19/h2-4,7,14,20H,5-6,8-9H2,1H3.
What are the key properties of 5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 354.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).