2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol

C19H24F3N3O2 — CID 178046000

IUPAC2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc([C@H](O)CCCCN(C)C)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H24F3N3O2/c1-12-10-15(16(26)6-4-5-9-25(2)3)23-24-18(12)14-8-7-13(11-17(14)27)19(20,21)22/h7-8,10-11,16,26-27H,4-6,9H2,1-3H3/t16-/m1/s1
InChIKeyHGEBZYMRJIEFAG-MRXNPFEDSA-N
MW383.41 g/mol
LogP3.94
Rot. Bonds7

About 2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol

2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 178046000) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID178046000
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc([C@H](O)CCCCN(C)C)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H24F3N3O2/c1-12-10-15(16(26)6-4-5-9-25(2)3)23-24-18(12)14-8-7-13(11-17(14)27)19(20,21)22/h7-8,10-11,16,26-27H,4-6,9H2,1-3H3/t16-/m1/s1
InChIKeyHGEBZYMRJIEFAG-MRXNPFEDSA-N
XLogP3.94
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane
CID 169189956
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
2-[6-[hydroxy(pyridin-2-yl)methyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 169066856
(R)-[(3R)-1-cyclopropylpiperidin-3-yl]-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol
CID 169066845
(S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol
CID 170214288
CID 174116617
CID 174116617
2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140341
2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166152947
(2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-N,N-dimethylpiperidine-2-carboxamide
CID 178140716
4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid
CID 178140497
(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
CID 166456146

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 178046000) is 2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc([C@H](O)CCCCN(C)C)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is HGEBZYMRJIEFAG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c1-12-10-15(16(26)6-4-5-9-25(2)3)23-24-18(12)14-8-7-13(11-17(14)27)19(20,21)22/h7-8,10-11,16,26-27H,4-6,9H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 383.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1R)-5-(dimethylamino)-1-hydroxypentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 178046000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).