3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile

C18H17N3O2S — CID 68802483

IUPAC3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(C)nn12
InChIInChI=1S/C18H17N3O2S/c1-4-15-8-9-16-17(14-7-5-6-13(10-14)11-19)18(24(3,22)23)12(2)20-21(15)16/h5-10H,4H2,1-3H3
InChIKeyKYKFJXKZDKAAOI-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.15
Rot. Bonds3

About 3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile

3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile (PubChem CID 68802483) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
PubChem CID68802483
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(C)nn12
InChIInChI=1S/C18H17N3O2S/c1-4-15-8-9-16-17(14-7-5-6-13(10-14)11-19)18(24(3,22)23)12(2)20-21(15)16/h5-10H,4H2,1-3H3
InChIKeyKYKFJXKZDKAAOI-UHFFFAOYSA-N
XLogP3.15
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The IUPAC name of 3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile (CID 68802483) is 3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile.
What is the SMILES notation for 3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The canonical SMILES for 3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile is CCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(C)nn12.
What is the InChIKey of 3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The InChIKey is KYKFJXKZDKAAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-4-15-8-9-16-17(14-7-5-6-13(10-14)11-19)18(24(3,22)23)12(2)20-21(15)16/h5-10H,4H2,1-3H3.
What are the key properties of 3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile has a molecular weight of 339.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile is sourced from PubChem (CID 68802483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).