2-[6-(3-Nitrophenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone
Basic information
- CAS
872689-10-6- Standard SMILES
O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)N1CCCC1- InChIKey
OYGAFBHRFVJPJC-UHFFFAOYSA-N- Molecular formula
- C16H16N4O3S
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.09431156
Names & identifiers
- Preferred name
- 2-[6-(3-Nitrophenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone
- IUPAC
- 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone
Names & synonyms
872689-10-62-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone2-{[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one2-((6-(3-nitrophenyl)pyridazin-3-yl)thio)-1-(pyrrolidin-1-yl)ethanoneMLS000678602CHEMBL1454471DTXSID501329058HMS2709D13AKOS024618296SMR000323836SR-01000018966SR-01000018966-1
Show more names
F1899-0581
Database identifiers
- CAS
872689-10-6- PubChem CID
- 7205906
- DTXSID
DTXSID501329058- ChEMBL
CHEMBL1454471
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 453
Experimental & physicochemical properties
Solubility40.8 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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