4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride

C20H27ClF3N3O3 — CID 22562265

IUPAC4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride
SMILESCC(C)Cn1nc(-c2cccc(C(F)(F)F)c2)cc(CN(CCO)CCO)c1=O.Cl
InChIInChI=1S/C20H26F3N3O3.ClH/c1-14(2)12-26-19(29)16(13-25(6-8-27)7-9-28)11-18(24-26)15-4-3-5-17(10-15)20(21,22)23;/h3-5,10-11,14,27-28H,6-9,12-13H2,1-2H3;1H
InChIKeyIVWJUPMGKLTEHL-UHFFFAOYSA-N
MW449.90 g/mol
LogP2.79
Rot. Bonds9

About 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride

4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride (PubChem CID 22562265) has the molecular formula C20H27ClF3N3O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride
PubChem CID22562265
Molecular FormulaC20H27ClF3N3O3
Molecular Weight449.90 g/mol
Exact Mass449.17
IUPAC Name4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride
SMILESCC(C)Cn1nc(-c2cccc(C(F)(F)F)c2)cc(CN(CCO)CCO)c1=O.Cl
InChIInChI=1S/C20H26F3N3O3.ClH/c1-14(2)12-26-19(29)16(13-25(6-8-27)7-9-28)11-18(24-26)15-4-3-5-17(10-15)20(21,22)23;/h3-5,10-11,14,27-28H,6-9,12-13H2,1-2H3;1H
InChIKeyIVWJUPMGKLTEHL-UHFFFAOYSA-N
XLogP2.79
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride?
The IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride (CID 22562265) is 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride.
What is the SMILES notation for 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride?
The canonical SMILES for 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride is CC(C)Cn1nc(-c2cccc(C(F)(F)F)c2)cc(CN(CCO)CCO)c1=O.Cl.
What is the InChIKey of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride?
The InChIKey is IVWJUPMGKLTEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3.ClH/c1-14(2)12-26-19(29)16(13-25(6-8-27)7-9-28)11-18(24-26)15-4-3-5-17(10-15)20(21,22)23;/h3-5,10-11,14,27-28H,6-9,12-13H2,1-2H3;1H.
What are the key properties of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride?
4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride has a molecular weight of 449.90 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride is sourced from PubChem (CID 22562265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).