1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone

C19H15N3O4S — CID 8699377

IUPAC1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ccc(-c3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C19H15N3O4S/c1-26-16-8-4-14(5-9-16)18(23)12-27-19-11-10-17(20-21-19)13-2-6-15(7-3-13)22(24)25/h2-11H,12H2,1H3
InChIKeyQSJJCYGVDJLJGK-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.04
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone

1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone (PubChem CID 8699377) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
PubChem CID8699377
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ccc(-c3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C19H15N3O4S/c1-26-16-8-4-14(5-9-16)18(23)12-27-19-11-10-17(20-21-19)13-2-6-15(7-3-13)22(24)25/h2-11H,12H2,1H3
InChIKeyQSJJCYGVDJLJGK-UHFFFAOYSA-N
XLogP4.04
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.04
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

1-(4-fluorophenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699383
1-(4-fluorophenyl)-2-[6-(4-methoxyphenyl)pyridazin-3-yl]sulfanylethanone
CID 7205889
1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone
CID 16822560
2-[6-(4-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 3227985
2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone
CID 7222632
N-(2-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7672535
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1319779
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide
CID 20982233
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3456791
1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
CID 16821206
2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 7502877

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone (CID 8699377) is 1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone is COc1ccc(C(=O)CSc2ccc(-c3ccc([N+](=O)[O-])cc3)nn2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone?
The InChIKey is QSJJCYGVDJLJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-26-16-8-4-14(5-9-16)18(23)12-27-19-11-10-17(20-21-19)13-2-6-15(7-3-13)22(24)25/h2-11H,12H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone?
1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone has a molecular weight of 381.41 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone is sourced from PubChem (CID 8699377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).