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

C18H17N3O3S — CID 69306969

IUPAC3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(OC)nn12
InChIInChI=1S/C18H17N3O3S/c1-4-14-8-9-15-16(13-7-5-6-12(10-13)11-19)17(25(3,22)23)18(24-2)20-21(14)15/h5-10H,4H2,1-3H3
InChIKeyLIKZLEGBVHHNSI-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.85
Rot. Bonds4

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

3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile (PubChem CID 69306969) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
PubChem CID69306969
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(OC)nn12
InChIInChI=1S/C18H17N3O3S/c1-4-14-8-9-15-16(13-7-5-6-12(10-13)11-19)17(25(3,22)23)18(24-2)20-21(14)15/h5-10H,4H2,1-3H3
InChIKeyLIKZLEGBVHHNSI-UHFFFAOYSA-N
XLogP2.85
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The IUPAC name of 3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile (CID 69306969) is 3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile.
What is the SMILES notation for 3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The canonical SMILES for 3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile is CCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(OC)nn12.
What is the InChIKey of 3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The InChIKey is LIKZLEGBVHHNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-4-14-8-9-15-16(13-7-5-6-12(10-13)11-19)17(25(3,22)23)18(24-2)20-21(14)15/h5-10H,4H2,1-3H3.
What are the key properties of 3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile has a molecular weight of 355.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethyl-2-methoxy-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile is sourced from PubChem (CID 69306969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).