2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one

C18H21F3N2O3 — CID 154836010

IUPAC2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)COCC(O)Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O
InChIInChI=1S/C18H21F3N2O3/c1-12(2)10-26-11-14(24)9-23-17(25)15(18(19,20)21)8-16(22-23)13-6-4-3-5-7-13/h3-8,12,14,24H,9-11H2,1-2H3
InChIKeyGXUOQTQLCGPCRT-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.96
Rot. Bonds7

About 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one

2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 154836010) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
PubChem CID154836010
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)COCC(O)Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O
InChIInChI=1S/C18H21F3N2O3/c1-12(2)10-26-11-14(24)9-23-17(25)15(18(19,20)21)8-16(22-23)13-6-4-3-5-7-13/h3-8,12,14,24H,9-11H2,1-2H3
InChIKeyGXUOQTQLCGPCRT-UHFFFAOYSA-N
XLogP2.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[Bis(2-hydroxyethyl)amino]methyl]-6-(3,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one
CID 10177855
4-[[Bis(2-hydroxyethyl)amino]methyl]-6-(2,4-difluorophenyl)-2-(2-methylpropyl)pyridazin-3-one
CID 21991421
6-(3,4-difluorophenyl)-4-hydroxymethyl-2-isobutyl-2H-pyridazin-3-one
CID 21991453
4-[[Bis(2-hydroxyethyl)amino]methyl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpropyl)pyridazin-3-one
CID 21991471
4-[[Bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride
CID 21991476
4-[[Bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 21991477
4-[[Bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methylphenyl)-2-(2-methylpropyl)pyridazin-3-one
CID 21991480
6-(2,3-Difluorophenyl)-4-(hydroxymethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 21991507
6-(2,4-difluorophenyl)-4-hydroxymethyl-2-isobutyl-2H-pyridazin-3-one
CID 21991662
4-[[Bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride
CID 22562265
4-[[Bis(2-hydroxyethyl)amino]methyl]-2-(2-methylpropyl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 22562266
4-hydroxymethyl-2-isobutyl-6-(4-trifluoromethylphenyl)-2H-pyridazin-3-one
CID 67213625

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one (CID 154836010) is 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one is CC(C)COCC(O)Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O.
What is the InChIKey of 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is GXUOQTQLCGPCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-12(2)10-26-11-14(24)9-23-17(25)15(18(19,20)21)8-16(22-23)13-6-4-3-5-7-13/h3-8,12,14,24H,9-11H2,1-2H3.
What are the key properties of 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 370.37 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 154836010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).