4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C13H11F3N4O — CID 146218698

IUPAC4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)11-10(4-18-19-12(11)21)20-5-7-2-1-3-9(17)8(7)6-20/h1-4H,5-6,17H2,(H,19,21)
InChIKeyUDCYLLANESYBCT-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.89
Rot. Bonds1

About 4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218698) has the molecular formula C13H11F3N4O and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218698
Molecular FormulaC13H11F3N4O
Molecular Weight296.25 g/mol
Exact Mass296.09
IUPAC Name4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)11-10(4-18-19-12(11)21)20-5-7-2-1-3-9(17)8(7)6-20/h1-4H,5-6,17H2,(H,19,21)
InChIKeyUDCYLLANESYBCT-UHFFFAOYSA-N
XLogP1.89
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-ethyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218324
4-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218485
4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218548
4-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218586
4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218590
4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218671
4-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218701
4-(4-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218714
N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]acetamide
CID 146218737
4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218836
4-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218847
4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218922

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218698) is 4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is Nc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2.
What is the InChIKey of 4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is UDCYLLANESYBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O/c14-13(15,16)11-10(4-18-19-12(11)21)20-5-7-2-1-3-9(17)8(7)6-20/h1-4H,5-6,17H2,(H,19,21).
What are the key properties of 4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 296.25 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).