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

C14H13F3N4O — CID 146219240

IUPAC4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNCc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C14H13F3N4O/c15-14(16,17)12-11(5-19-20-13(12)22)21-6-9-3-1-2-8(4-18)10(9)7-21/h1-3,5H,4,6-7,18H2,(H,20,22)
InChIKeyKEZDKQGEHPGXPI-UHFFFAOYSA-N
MW310.28 g/mol
LogP1.77
Rot. Bonds2

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

4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219240) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146219240
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNCc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C14H13F3N4O/c15-14(16,17)12-11(5-19-20-13(12)22)21-6-9-3-1-2-8(4-18)10(9)7-21/h1-3,5H,4,6-7,18H2,(H,20,22)
InChIKeyKEZDKQGEHPGXPI-UHFFFAOYSA-N
XLogP1.77
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
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-(difluoromethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138483762
6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile
CID 138483882
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(difluoromethyl)phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
CID 138483938
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138484272
4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 142547009
4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218310
4-(1-ethyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218324

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219240) is 4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is NCc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2.
What is the InChIKey of 4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is KEZDKQGEHPGXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O/c15-14(16,17)12-11(5-19-20-13(12)22)21-6-9-3-1-2-8(4-18)10(9)7-21/h1-3,5H,4,6-7,18H2,(H,20,22).
What are the key properties of 4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 310.28 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).