3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine

C17H21N4O2S+ — CID 7672423

IUPAC3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine
SMILESO=[N+]([O-])c1cccc(-c2ccc(SCC[NH+]3CCCCC3)nn2)c1
InChIInChI=1S/C17H20N4O2S/c22-21(23)15-6-4-5-14(13-15)16-7-8-17(19-18-16)24-12-11-20-9-2-1-3-10-20/h4-8,13H,1-3,9-12H2/p+1
InChIKeyIUWUXFNRRMJABN-UHFFFAOYSA-O
MW345.45 g/mol
LogP2.21
Rot. Bonds6

About 3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine

3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine (PubChem CID 7672423) has the molecular formula C17H21N4O2S+ and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine.

Molecular Properties

Compound Name3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine
PubChem CID7672423
Molecular FormulaC17H21N4O2S+
Molecular Weight345.45 g/mol
Exact Mass345.14
IUPAC Name3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine
SMILESO=[N+]([O-])c1cccc(-c2ccc(SCC[NH+]3CCCCC3)nn2)c1
InChIInChI=1S/C17H20N4O2S/c22-21(23)15-6-4-5-14(13-15)16-7-8-17(19-18-16)24-12-11-20-9-2-1-3-10-20/h4-8,13H,1-3,9-12H2/p+1
InChIKeyIUWUXFNRRMJABN-UHFFFAOYSA-O
XLogP2.21
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205900
N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 45497454
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7502715
N-(3-methylphenyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502695
3-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridazine
CID 52903888
N-(5-methyl-1,2-oxazol-3-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205910
N-[(4-fluorophenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502709
N-(furan-2-ylmethyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7254174
N-(3-nitrophenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502592
N-(3-fluoro-4-methylphenyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8541966
2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 7502877
1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 11109325

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine?
The IUPAC name of 3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine (CID 7672423) is 3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine.
What is the SMILES notation for 3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine?
The canonical SMILES for 3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine is O=[N+]([O-])c1cccc(-c2ccc(SCC[NH+]3CCCCC3)nn2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine?
The InChIKey is IUWUXFNRRMJABN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O2S/c22-21(23)15-6-4-5-14(13-15)16-7-8-17(19-18-16)24-12-11-20-9-2-1-3-10-20/h4-8,13H,1-3,9-12H2/p+1.
What are the key properties of 3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine?
3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine has a molecular weight of 345.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridazine is sourced from PubChem (CID 7672423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).