3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C18H12F4N4O3 — CID 167199270

IUPAC3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1cc(F)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1ccc[n+]([O-])c1
InChIInChI=1S/C18H12F4N4O3/c1-10-7-11(19)4-5-14(10)29-17-13(8-15(24-25-17)18(20,21)22)16(27)23-12-3-2-6-26(28)9-12/h2-9H,1H3,(H,23,27)
InChIKeyYGIIMYSZLUPJNU-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.62
Rot. Bonds4

About 3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199270) has the molecular formula C18H12F4N4O3 and a molecular weight of 408.31 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167199270
Molecular FormulaC18H12F4N4O3
Molecular Weight408.31 g/mol
Exact Mass408.08
IUPAC Name3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1cc(F)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1ccc[n+]([O-])c1
InChIInChI=1S/C18H12F4N4O3/c1-10-7-11(19)4-5-14(10)29-17-13(8-15(24-25-17)18(20,21)22)16(27)23-12-3-2-6-26(28)9-12/h2-9H,1H3,(H,23,27)
InChIKeyYGIIMYSZLUPJNU-UHFFFAOYSA-N
XLogP3.62
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650029
3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198299
3-(4-fluoro-2-methylphenoxy)-N-[3-(1H-pyrazol-5-yl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199266
3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
CID 167320450
3-(4-fluoro-2-hydroxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198832
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197863
3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556611
2-chloro-6-(4-fluoro-2-methylphenoxy)-4-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide
CID 170241443
3-(4-fluoro-2-methoxyphenoxy)-N-(2-methylsulfonyl-4-pyridinyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198466
methyl 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 167198498
3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide
CID 167199275

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199270) is 3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1cc(F)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1ccc[n+]([O-])c1.
What is the InChIKey of 3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is YGIIMYSZLUPJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O3/c1-10-7-11(19)4-5-14(10)29-17-13(8-15(24-25-17)18(20,21)22)16(27)23-12-3-2-6-26(28)9-12/h2-9H,1H3,(H,23,27).
What are the key properties of 3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 408.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).