2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane

C21H30F3N3O — CID 169189956

IUPAC2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane
SMILESCC.Cc1cc(CCCCCN(C)C)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H24F3N3O.C2H6/c1-13-11-15(7-5-4-6-10-25(2)3)23-24-18(13)16-9-8-14(12-17(16)26)19(20,21)22;1-2/h8-9,11-12,26H,4-7,10H2,1-3H3;1-2H3
InChIKeyGTRDYCUWKHQAHG-UHFFFAOYSA-N
MW397.49 g/mol
LogP5.48
Rot. Bonds7

About 2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane

2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane (PubChem CID 169189956) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane.

Molecular Properties

Compound Name2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane
PubChem CID169189956
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane
SMILESCC.Cc1cc(CCCCCN(C)C)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H24F3N3O.C2H6/c1-13-11-15(7-5-4-6-10-25(2)3)23-24-18(13)16-9-8-14(12-17(16)26)19(20,21)22;1-2/h8-9,11-12,26H,4-7,10H2,1-3H3;1-2H3
InChIKeyGTRDYCUWKHQAHG-UHFFFAOYSA-N
XLogP5.48
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178046000
2-[6-[[(2R)-2-hydroxypropyl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 156865338
2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 170213670
4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid
CID 178140497
methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate
CID 178140702
2-[6-[hydroxy(pyridin-2-yl)methyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 169066856
2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166152947
CID 174116617
CID 174116617
(2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-N,N-dimethylpiperidine-2-carboxamide
CID 178140716
2-(4-amino-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol
CID 167138135
2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140341
tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 169189914

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane?
The IUPAC name of 2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane (CID 169189956) is 2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane.
What is the SMILES notation for 2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane?
The canonical SMILES for 2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane is CC.Cc1cc(CCCCCN(C)C)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane?
The InChIKey is GTRDYCUWKHQAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O.C2H6/c1-13-11-15(7-5-4-6-10-25(2)3)23-24-18(13)16-9-8-14(12-17(16)26)19(20,21)22;1-2/h8-9,11-12,26H,4-7,10H2,1-3H3;1-2H3.
What are the key properties of 2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane?
2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane has a molecular weight of 397.49 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane is sourced from PubChem (CID 169189956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).