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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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).