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

C18H20F3N5O — CID 154825989

IUPAC5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN1CCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C18H20F3N5O/c1-24-5-7-25(8-6-24)14-4-2-3-12-10-26(11-13(12)14)15-9-22-23-17(27)16(15)18(19,20)21/h2-4,9,16H,5-8,10-11H2,1H3
InChIKeyWZZVHCITZCKAPY-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.77
Rot. Bonds2

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

5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825989) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825989
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN1CCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C18H20F3N5O/c1-24-5-7-25(8-6-24)14-4-2-3-12-10-26(11-13(12)14)15-9-22-23-17(27)16(15)18(19,20)21/h2-4,9,16H,5-8,10-11H2,1H3
InChIKeyWZZVHCITZCKAPY-UHFFFAOYSA-N
XLogP2.77
TPSA51.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825989) is 5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CN1CCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is WZZVHCITZCKAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-24-5-7-25(8-6-24)14-4-2-3-12-10-26(11-13(12)14)15-9-22-23-17(27)16(15)18(19,20)21/h2-4,9,16H,5-8,10-11H2,1H3.
What are the key properties of 5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 379.39 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).