6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one

C18H19F3N2O2 — CID 95044293

IUPAC6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCc1ccc([C@H](O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1C
InChIInChI=1S/C18H19F3N2O2/c1-10-3-4-13(7-11(10)2)16(24)9-23-17(25)14(18(19,20)21)8-15(22-23)12-5-6-12/h3-4,7-8,12,16,24H,5-6,9H2,1-2H3/t16-/m1/s1
InChIKeyFPFVYFXGGMNLFM-MRXNPFEDSA-N
MW352.36 g/mol
LogP3.49
Rot. Bonds4

About 6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one

6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 95044293) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID95044293
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCc1ccc([C@H](O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1C
InChIInChI=1S/C18H19F3N2O2/c1-10-3-4-13(7-11(10)2)16(24)9-23-17(25)14(18(19,20)21)8-15(22-23)12-5-6-12/h3-4,7-8,12,16,24H,5-6,9H2,1-2H3/t16-/m1/s1
InChIKeyFPFVYFXGGMNLFM-MRXNPFEDSA-N
XLogP3.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 94386833
5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile
CID 95341794
1-[(2R)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-oxopyridazine-3-carboxamide
CID 96108520
(3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one
CID 163605527
2-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
CID 36076857
2-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
CID 36076859
2-[2-Hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51091062
N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 51094246
6-Cyclopropyl-2-[2-(3-fluorophenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one
CID 53506558
2-[2-(2-Fluorophenyl)-2-hydroxyethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
CID 53512099
2-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
CID 53586795
5,6-Diethyl-2-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-oxopyridazine-4-carbonitrile
CID 53591006

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one (CID 95044293) is 6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one is Cc1ccc([C@H](O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1C.
What is the InChIKey of 6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is FPFVYFXGGMNLFM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-10-3-4-13(7-11(10)2)16(24)9-23-17(25)14(18(19,20)21)8-15(22-23)12-5-6-12/h3-4,7-8,12,16,24H,5-6,9H2,1-2H3/t16-/m1/s1.
What are the key properties of 6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one?
6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 352.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 95044293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).