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

C17H19F3N4O — CID 170222100

IUPAC4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCNCC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H19F3N4O/c1-2-7-21-8-13-12-6-4-3-5-11(12)10-24(13)14-9-22-23-16(25)15(14)17(18,19)20/h3-6,9,13,21H,2,7-8,10H2,1H3,(H,23,25)
InChIKeyDTLKPBSPNFMEBG-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.85
Rot. Bonds5

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

4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 170222100) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID170222100
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCNCC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H19F3N4O/c1-2-7-21-8-13-12-6-4-3-5-11(12)10-24(13)14-9-22-23-16(25)15(14)17(18,19)20/h3-6,9,13,21H,2,7-8,10H2,1H3,(H,23,25)
InChIKeyDTLKPBSPNFMEBG-UHFFFAOYSA-N
XLogP2.85
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 170222100) is 4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCNCC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is DTLKPBSPNFMEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-2-7-21-8-13-12-6-4-3-5-11(12)10-24(13)14-9-22-23-16(25)15(14)17(18,19)20/h3-6,9,13,21H,2,7-8,10H2,1H3,(H,23,25).
What are the key properties of 4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 352.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 170222100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).