6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide

C22H19ClF3N3O3 — CID 166729510

IUPAC6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide
SMILESCc1cccc(-n2nc(-c3ccc(Cl)cc3)cc(C(=O)NCCC(O)C(F)(F)F)c2=O)c1
InChIInChI=1S/C22H19ClF3N3O3/c1-13-3-2-4-16(11-13)29-21(32)17(20(31)27-10-9-19(30)22(24,25)26)12-18(28-29)14-5-7-15(23)8-6-14/h2-8,11-12,19,30H,9-10H2,1H3,(H,27,31)
InChIKeyGWIXKNCPSXGAOA-UHFFFAOYSA-N
MW465.86 g/mol
LogP3.90
Rot. Bonds6

About 6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide

6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide (PubChem CID 166729510) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide
PubChem CID166729510
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide
SMILESCc1cccc(-n2nc(-c3ccc(Cl)cc3)cc(C(=O)NCCC(O)C(F)(F)F)c2=O)c1
InChIInChI=1S/C22H19ClF3N3O3/c1-13-3-2-4-16(11-13)29-21(32)17(20(31)27-10-9-19(30)22(24,25)26)12-18(28-29)14-5-7-15(23)8-6-14/h2-8,11-12,19,30H,9-10H2,1H3,(H,27,31)
InChIKeyGWIXKNCPSXGAOA-UHFFFAOYSA-N
XLogP3.90
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
CID 151372170
6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridazine-4-carboxamide
CID 155337566
6-(4-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 135304049
6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide
CID 138634063
N-(3,3-diphenylpropyl)-3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 5199691
3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411020
6-[4-(difluoromethyl)phenyl]-3-oxo-2-pyridin-3-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridazine-4-carboxamide
CID 155337561
N-(2-hydroxyethyl)-6-(4-methylphenyl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 142410996
6-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxopyridazine-4-carboxamide
CID 135303923
6-(4-chlorophenyl)-2-[1-(difluoromethyl)pyrazol-4-yl]-3-oxo-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyridazine-4-carboxamide
CID 155351324
6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide
CID 175413314
6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
CID 175383176

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide (CID 166729510) is 6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide is Cc1cccc(-n2nc(-c3ccc(Cl)cc3)cc(C(=O)NCCC(O)C(F)(F)F)c2=O)c1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide?
The InChIKey is GWIXKNCPSXGAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c1-13-3-2-4-16(11-13)29-21(32)17(20(31)27-10-9-19(30)22(24,25)26)12-18(28-29)14-5-7-15(23)8-6-14/h2-8,11-12,19,30H,9-10H2,1H3,(H,27,31).
What are the key properties of 6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide?
6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide has a molecular weight of 465.86 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide is sourced from PubChem (CID 166729510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).