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

C14H13F3N4O — CID 154825952

IUPAC5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESNCC1c2ccccc2CN1C1=CN=NC(=O)C1C(F)(F)F
InChIInChI=1S/C14H13F3N4O/c15-14(16,17)12-11(6-19-20-13(12)22)21-7-8-3-1-2-4-9(8)10(21)5-18/h1-4,6,10,12H,5,7,18H2
InChIKeyAUFLIPFVGAXNTP-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.51
Rot. Bonds2

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

5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825952) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825952
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESNCC1c2ccccc2CN1C1=CN=NC(=O)C1C(F)(F)F
InChIInChI=1S/C14H13F3N4O/c15-14(16,17)12-11(6-19-20-13(12)22)21-7-8-3-1-2-4-9(8)10(21)5-18/h1-4,6,10,12H,5,7,18H2
InChIKeyAUFLIPFVGAXNTP-UHFFFAOYSA-N
XLogP2.51
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10550105, Example 23
CID 154825691
US10550105, Example 25
CID 154825693
US10550105, Example 160
CID 154825838
US10550105, Example 169
CID 154825847
US10550105, Example 180
CID 154825858
US10550105, Example 215
CID 154825892
US10550105, Example 249
CID 154825926
US10550105, Example 250
CID 154825927
US10550105, Example 301
CID 154825976
US10550105, Example 306
CID 154825981
US10550105, Example 322
CID 154825997
US10550105, Example 327
CID 154826002

Frequently Asked Questions

What is the IUPAC name of 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825952) is 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is NCC1c2ccccc2CN1C1=CN=NC(=O)C1C(F)(F)F.
What is the InChIKey of 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is AUFLIPFVGAXNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O/c15-14(16,17)12-11(6-19-20-13(12)22)21-7-8-3-1-2-4-9(8)10(21)5-18/h1-4,6,10,12H,5,7,18H2.
What are the key properties of 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 310.28 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).