2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

C20H26F3N3O2 — CID 169189947

IUPAC2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCCC(CN(C)CC)C(O)c1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nn1
InChIInChI=1S/C20H26F3N3O2/c1-5-13(11-26(4)6-2)19(28)16-8-7-15(24-25-16)18-12(3)9-14(10-17(18)27)20(21,22)23/h7-10,13,19,27-28H,5-6,11H2,1-4H3
InChIKeyJOPMLOWEMRFIGL-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.19
Rot. Bonds7

About 2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 169189947) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID169189947
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCCC(CN(C)CC)C(O)c1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nn1
InChIInChI=1S/C20H26F3N3O2/c1-5-13(11-26(4)6-2)19(28)16-8-7-15(24-25-16)18-12(3)9-14(10-17(18)27)20(21,22)23/h7-10,13,19,27-28H,5-6,11H2,1-4H3
InChIKeyJOPMLOWEMRFIGL-UHFFFAOYSA-N
XLogP4.19
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

US11208399, Example 42
CID 155284612
US11208399, Example 90a
CID 163200926
US11208399, Example 90b
CID 163200927
3-[3-Hydroxy-5-(trifluoromethyl)phenyl]-7-methyl-5,6,7,8-tetrahydrocinnolin-5-ol
CID 24864114
2,4,6-Tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol
CID 90134376
3-[2-Hydroxy-3-(trifluoromethyl)phenyl]-7-methyl-5,6,7,8-tetrahydrocinnolin-5-ol
CID 140156347
2-[6-[(2-Hydroxy-3-methylbutyl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284567
3-Methyl-2-[6-(1-methylpiperidin-3-yl)oxypyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284616
2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284660
2-[6-[[(2S)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284705
3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284734
2-(5,6-Dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
CID 155324090

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 169189947) is 2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is CCC(CN(C)CC)C(O)c1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nn1.
What is the InChIKey of 2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is JOPMLOWEMRFIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c1-5-13(11-26(4)6-2)19(28)16-8-7-15(24-25-16)18-12(3)9-14(10-17(18)27)20(21,22)23/h7-10,13,19,27-28H,5-6,11H2,1-4H3.
What are the key properties of 2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 397.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 169189947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).