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

C14H12F3N3O — CID 146218836

IUPAC4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C14H12F3N3O/c1-8-10-5-3-2-4-9(10)7-20(8)11-6-18-19-13(21)12(11)14(15,16)17/h2-6,8H,7H2,1H3,(H,19,21)
InChIKeyUJPGEQVEIAKFNQ-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.87
Rot. Bonds1

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

4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218836) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218836
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C14H12F3N3O/c1-8-10-5-3-2-4-9(10)7-20(8)11-6-18-19-13(21)12(11)14(15,16)17/h2-6,8H,7H2,1H3,(H,19,21)
InChIKeyUJPGEQVEIAKFNQ-UHFFFAOYSA-N
XLogP2.87
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471524
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471528
1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
CID 138471631
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471709
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471710
1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
CID 138471751
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471962
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
CID 138472083
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138472084
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138472199
5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-1H-pyridazin-6-one
CID 138472373
1-[[2-(difluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
CID 138472407

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218836) is 4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is CC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is UJPGEQVEIAKFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c1-8-10-5-3-2-4-9(10)7-20(8)11-6-18-19-13(21)12(11)14(15,16)17/h2-6,8H,7H2,1H3,(H,19,21).
What are the key properties of 4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 295.26 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).