1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone

C17H12N4O3S — CID 7207482

IUPAC1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccccn2)nn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O3S/c22-16(12-4-6-13(7-5-12)21(23)24)11-25-17-9-8-15(19-20-17)14-3-1-2-10-18-14/h1-10H,11H2
InChIKeyFMDVQDQLWKLXAB-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.42
Rot. Bonds6

About 1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone

1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone (PubChem CID 7207482) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone
PubChem CID7207482
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC Name1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccccn2)nn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O3S/c22-16(12-4-6-13(7-5-12)21(23)24)11-25-17-9-8-15(19-20-17)14-3-1-2-10-18-14/h1-10H,11H2
InChIKeyFMDVQDQLWKLXAB-UHFFFAOYSA-N
XLogP3.42
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-Nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
CID 7162172
1-(4-Methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone
CID 7207441
3-(3-Nitrophenyl)-6-((pyridin-2-ylmethyl)thio)pyridazine
CID 16194847
2-[2-[2-(4-Nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 2276231
N-(3-acetylphenyl)-2-((6-(pyridin-2-yl)pyridazin-3-yl)thio)acetamide
CID 7207435
2-((6-(Pyridin-4-yl)pyridazin-3-yl)thio)-1-(p-tolyl)ethanone
CID 7207443
1-(4-Nitrophenyl)-2-((6-(pyridin-3-yl)pyridazin-3-yl)thio)ethanone
CID 7207483
1-Phenyl-2-((6-(pyridin-2-yl)pyridazin-3-yl)thio)ethanone
CID 7207419
1-Phenyl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone
CID 7207422
1-(4-Fluorophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone
CID 7207445
3-[(4-Nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
CID 7207450
1-(4-Fluorophenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone
CID 6624225

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone (CID 7207482) is 1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone is O=C(CSc1ccc(-c2ccccn2)nn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone?
The InChIKey is FMDVQDQLWKLXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S/c22-16(12-4-6-13(7-5-12)21(23)24)11-25-17-9-8-15(19-20-17)14-3-1-2-10-18-14/h1-10H,11H2.
What are the key properties of 1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone?
1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone has a molecular weight of 352.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone is sourced from PubChem (CID 7207482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).