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

C15H15F3N4O — CID 146218548

IUPAC4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(C)c1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C15H15F3N4O/c1-21(2)11-5-3-4-9-7-22(8-10(9)11)12-6-19-20-14(23)13(12)15(16,17)18/h3-6H,7-8H2,1-2H3,(H,20,23)
InChIKeyMLZIQMPWSMFGGV-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.37
Rot. Bonds2

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

4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218548) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218548
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(C)c1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C15H15F3N4O/c1-21(2)11-5-3-4-9-7-22(8-10(9)11)12-6-19-20-14(23)13(12)15(16,17)18/h3-6H,7-8H2,1-2H3,(H,20,23)
InChIKeyMLZIQMPWSMFGGV-UHFFFAOYSA-N
XLogP2.37
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10550105, Example 178
CID 154825856
3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide
CID 6900612
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-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218590
4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218601
4-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218602
4-[4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218617
4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218671
4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218698
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218548) is 4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CN(C)c1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2.
What is the InChIKey of 4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is MLZIQMPWSMFGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-21(2)11-5-3-4-9-7-22(8-10(9)11)12-6-19-20-14(23)13(12)15(16,17)18/h3-6H,7-8H2,1-2H3,(H,20,23).
What are the key properties of 4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 324.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).