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

C18H18N4O2S — CID 68803912

IUPAC3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(NC)nn12
InChIInChI=1S/C18H18N4O2S/c1-4-14-8-9-15-16(13-7-5-6-12(10-13)11-19)17(25(3,23)24)18(20-2)21-22(14)15/h5-10H,4H2,1-3H3,(H,20,21)
InChIKeyGCASFSCAXIGXID-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.88
Rot. Bonds4

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

3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (PubChem CID 68803912) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
PubChem CID68803912
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(NC)nn12
InChIInChI=1S/C18H18N4O2S/c1-4-14-8-9-15-16(13-7-5-6-12(10-13)11-19)17(25(3,23)24)18(20-2)21-22(14)15/h5-10H,4H2,1-3H3,(H,20,21)
InChIKeyGCASFSCAXIGXID-UHFFFAOYSA-N
XLogP2.88
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The IUPAC name of 3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (CID 68803912) is 3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is CCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(NC)nn12.
What is the InChIKey of 3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The InChIKey is GCASFSCAXIGXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-4-14-8-9-15-16(13-7-5-6-12(10-13)11-19)17(25(3,23)24)18(20-2)21-22(14)15/h5-10H,4H2,1-3H3,(H,20,21).
What are the key properties of 3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile has a molecular weight of 354.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-ethyl-2-(methylamino)-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 68803912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).