N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide

C19H15ClFN3O2S — CID 55633633

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESO=C(NCCSc1ccc(Cl)cc1)c1ccc(=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H15ClFN3O2S/c20-13-1-7-16(8-2-13)27-12-11-22-19(26)17-9-10-18(25)24(23-17)15-5-3-14(21)4-6-15/h1-10H,11-12H2,(H,22,26)
InChIKeyZAONLYPYSWEKQF-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.55
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide

N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 55633633) has the molecular formula C19H15ClFN3O2S and a molecular weight of 403.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID55633633
Molecular FormulaC19H15ClFN3O2S
Molecular Weight403.87 g/mol
Exact Mass403.06
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESO=C(NCCSc1ccc(Cl)cc1)c1ccc(=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H15ClFN3O2S/c20-13-1-7-16(8-2-13)27-12-11-22-19(26)17-9-10-18(25)24(23-17)15-5-3-14(21)4-6-15/h1-10H,11-12H2,(H,22,26)
InChIKeyZAONLYPYSWEKQF-UHFFFAOYSA-N
XLogP3.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(ethylamino)ethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide;hydrochloride
CID 119505450
N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55632306
N-[(3,5-difluorophenyl)methyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55632249
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55950631
1-(4-fluorophenyl)-6-oxo-N-(2-pyridin-3-ylethyl)pyridazine-3-carboxamide
CID 86979076
1-(4-fluorophenyl)-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide
CID 55630701
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55807504
1-(4-fluorophenyl)-N-[2-(methylamino)propyl]-6-oxopyridazine-3-carboxamide;hydrochloride
CID 120832876
N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide
CID 9259084
1-(4-fluorophenyl)-6-oxo-N-[(4-phenoxyphenyl)methyl]pyridazine-3-carboxamide
CID 60622520
N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 136523539
1-(4-fluorophenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-6-oxopyridazine-3-carboxamide
CID 55721576

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide (CID 55633633) is N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide is O=C(NCCSc1ccc(Cl)cc1)c1ccc(=O)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is ZAONLYPYSWEKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O2S/c20-13-1-7-16(8-2-13)27-12-11-22-19(26)17-9-10-18(25)24(23-17)15-5-3-14(21)4-6-15/h1-10H,11-12H2,(H,22,26).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 403.87 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55633633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).