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

C15H14F3N3O2 — CID 154826007

IUPAC5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCOc1ccc2c(c1)C(C)N(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C15H14F3N3O2/c1-8-11-5-10(23-2)4-3-9(11)7-21(8)12-6-19-20-14(22)13(12)15(16,17)18/h3-6,8,13H,7H2,1-2H3
InChIKeyATGUHDQKQXVDNG-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.58
Rot. Bonds2

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

5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154826007) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154826007
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Name5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCOc1ccc2c(c1)C(C)N(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C15H14F3N3O2/c1-8-11-5-10(23-2)4-3-9(11)7-21(8)12-6-19-20-14(22)13(12)15(16,17)18/h3-6,8,13H,7H2,1-2H3
InChIKeyATGUHDQKQXVDNG-UHFFFAOYSA-N
XLogP3.58
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825986
5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825723
(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one
CID 86306624
[6-methoxy-2-(2-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545446
(2-bromophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289200
(2-fluorophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289197
2,2,2-trifluoro-1-[4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 110289251
2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one
CID 71664123
3-methoxy-10-(trifluoromethyl)-9,10-dihydrophenanthrene
CID 156693022
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081
4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
CID 81421647
2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
CID 167840344

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154826007) is 5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is COc1ccc2c(c1)C(C)N(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is ATGUHDQKQXVDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-8-11-5-10(23-2)4-3-9(11)7-21(8)12-6-19-20-14(22)13(12)15(16,17)18/h3-6,8,13H,7H2,1-2H3.
What are the key properties of 5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 325.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154826007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).