N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

C17H13F3N4O3S — CID 142411187

IUPACN-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(NCCO)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cnsc2)c1=O
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)11-3-1-10(2-4-11)14-7-13(15(26)21-5-6-25)16(27)24(23-14)12-8-22-28-9-12/h1-4,7-9,25H,5-6H2,(H,21,26)
InChIKeyKMOJSHUAIIUWAU-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.10
Rot. Bonds5

About N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 142411187) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
PubChem CID142411187
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC NameN-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(NCCO)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cnsc2)c1=O
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)11-3-1-10(2-4-11)14-7-13(15(26)21-5-6-25)16(27)24(23-14)12-8-22-28-9-12/h1-4,7-9,25H,5-6H2,(H,21,26)
InChIKeyKMOJSHUAIIUWAU-UHFFFAOYSA-N
XLogP2.10
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-hydroxyethyl)-3-oxo-2-(1H-pyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411158
N-(2-hydroxy-2-methylpropyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
CID 142410908
N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide
CID 175807412
N-(2-hydroxyethyl)-6-(4-methylphenyl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 142410996
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-chlorophenyl)-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-2-(1,2-thiazol-4-yl)pyridazine-4-carboxamide
CID 142411098
N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135304788
N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411212
N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
CID 149032180
N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135303743
N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142410936
3-oxo-2-pyridin-3-yl-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175413296

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (CID 142411187) is N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is O=C(NCCO)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cnsc2)c1=O.
What is the InChIKey of N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is KMOJSHUAIIUWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c18-17(19,20)11-3-1-10(2-4-11)14-7-13(15(26)21-5-6-25)16(27)24(23-14)12-8-22-28-9-12/h1-4,7-9,25H,5-6H2,(H,21,26).
What are the key properties of N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 410.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 142411187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).