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

C13H10F3N3O — CID 146219102

IUPAC4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3ccccc3C2)c1C(F)(F)F
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)11-10(5-17-18-12(11)20)19-6-8-3-1-2-4-9(8)7-19/h1-5H,6-7H2,(H,18,20)
InChIKeyCTTUKNFIRMZAER-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.31
Rot. Bonds1

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

4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219102) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146219102
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3ccccc3C2)c1C(F)(F)F
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)11-10(5-17-18-12(11)20)19-6-8-3-1-2-4-9(8)7-19/h1-5H,6-7H2,(H,18,20)
InChIKeyCTTUKNFIRMZAER-UHFFFAOYSA-N
XLogP2.31
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Benzyl-7,7-difluoro-1,2,4,6-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 129947404
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
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
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
5-(difluoromethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138483762

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219102) is 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3ccccc3C2)c1C(F)(F)F.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is CTTUKNFIRMZAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c14-13(15,16)11-10(5-17-18-12(11)20)19-6-8-3-1-2-4-9(8)7-19/h1-5H,6-7H2,(H,18,20).
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 281.24 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).