3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile

C21H23N3 — CID 68805361

IUPAC3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)cc(CC(C)(C)C)nn12
InChIInChI=1S/C21H23N3/c1-5-18-9-10-20-19(16-8-6-7-15(11-16)14-22)12-17(23-24(18)20)13-21(2,3)4/h6-12H,5,13H2,1-4H3
InChIKeyKHFMMBRQYQMFKC-UHFFFAOYSA-N
MW317.44 g/mol
LogP5.02
Rot. Bonds3

About 3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile

3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (PubChem CID 68805361) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
PubChem CID68805361
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)cc(CC(C)(C)C)nn12
InChIInChI=1S/C21H23N3/c1-5-18-9-10-20-19(16-8-6-7-15(11-16)14-22)12-17(23-24(18)20)13-21(2,3)4/h6-12H,5,13H2,1-4H3
InChIKeyKHFMMBRQYQMFKC-UHFFFAOYSA-N
XLogP5.02
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The IUPAC name of 3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (CID 68805361) is 3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is CCc1ccc2c(-c3cccc(C#N)c3)cc(CC(C)(C)C)nn12.
What is the InChIKey of 3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The InChIKey is KHFMMBRQYQMFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c1-5-18-9-10-20-19(16-8-6-7-15(11-16)14-22)12-17(23-24(18)20)13-21(2,3)4/h6-12H,5,13H2,1-4H3.
What are the key properties of 3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile has a molecular weight of 317.44 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylpropyl)-7-ethylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 68805361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).