2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol

C19H24F3N3O2 — CID 170213670

IUPAC2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCNCCC[C@H](C)[C@@H](O)c1cc(C)c(-c2ccc(C(F)(F)F)cc2O)nn1
InChIInChI=1S/C19H24F3N3O2/c1-11(5-4-8-23-3)18(27)15-9-12(2)17(25-24-15)14-7-6-13(10-16(14)26)19(20,21)22/h6-7,9-11,18,23,26-27H,4-5,8H2,1-3H3/t11-,18+/m0/s1
InChIKeyQSAABFAJPRKGAK-BBATYDOGSA-N
MW383.41 g/mol
LogP3.85
Rot. Bonds7

About 2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol

2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 170213670) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID170213670
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCNCCC[C@H](C)[C@@H](O)c1cc(C)c(-c2ccc(C(F)(F)F)cc2O)nn1
InChIInChI=1S/C19H24F3N3O2/c1-11(5-4-8-23-3)18(27)15-9-12(2)17(25-24-15)14-7-6-13(10-16(14)26)19(20,21)22/h6-7,9-11,18,23,26-27H,4-5,8H2,1-3H3/t11-,18+/m0/s1
InChIKeyQSAABFAJPRKGAK-BBATYDOGSA-N
XLogP3.85
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 170213670) is 2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol is CNCCC[C@H](C)[C@@H](O)c1cc(C)c(-c2ccc(C(F)(F)F)cc2O)nn1.
What is the InChIKey of 2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is QSAABFAJPRKGAK-BBATYDOGSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c1-11(5-4-8-23-3)18(27)15-9-12(2)17(25-24-15)14-7-6-13(10-16(14)26)19(20,21)22/h6-7,9-11,18,23,26-27H,4-5,8H2,1-3H3/t11-,18+/m0/s1.
What are the key properties of 2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 383.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 170213670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).