N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide

C18H13F4N3O2S — CID 9179539

IUPACN-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide
SMILESCSc1ccc(NC(=O)C2=NN(c3c(F)c(F)cc(F)c3F)C(=O)CC2)cc1
InChIInChI=1S/C18H13F4N3O2S/c1-28-10-4-2-9(3-5-10)23-18(27)13-6-7-14(26)25(24-13)17-15(21)11(19)8-12(20)16(17)22/h2-5,8H,6-7H2,1H3,(H,23,27)
InChIKeyWGAGACDNDQGXMO-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.09
Rot. Bonds4

About N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide

N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide (PubChem CID 9179539) has the molecular formula C18H13F4N3O2S and a molecular weight of 411.38 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide
PubChem CID9179539
Molecular FormulaC18H13F4N3O2S
Molecular Weight411.38 g/mol
Exact Mass411.07
IUPAC NameN-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide
SMILESCSc1ccc(NC(=O)C2=NN(c3c(F)c(F)cc(F)c3F)C(=O)CC2)cc1
InChIInChI=1S/C18H13F4N3O2S/c1-28-10-4-2-9(3-5-10)23-18(27)13-6-7-14(26)25(24-13)17-15(21)11(19)8-12(20)16(17)22/h2-5,8H,6-7H2,1H3,(H,23,27)
InChIKeyWGAGACDNDQGXMO-UHFFFAOYSA-N
XLogP4.09
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide
CID 9411179
methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
CID 9277785
3,4,5-trifluoro-N-(4-methylsulfanylphenyl)benzamide
CID 63188297
1-(4-bromophenyl)-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 4679749
N,1-bis(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 15995625
cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
CID 7971203
N-(3,4-dimethylphenyl)-1-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 942686
N-(4-acetylphenyl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 5124890
N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 31525747
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 18128156
N-(4-methoxyphenyl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 945023
N-(3,4-dichlorophenyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 34802438

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide (CID 9179539) is N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide is CSc1ccc(NC(=O)C2=NN(c3c(F)c(F)cc(F)c3F)C(=O)CC2)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is WGAGACDNDQGXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O2S/c1-28-10-4-2-9(3-5-10)23-18(27)13-6-7-14(26)25(24-13)17-15(21)11(19)8-12(20)16(17)22/h2-5,8H,6-7H2,1H3,(H,23,27).
What are the key properties of N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide?
N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 411.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 9179539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).