3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile

C20H14N4O2S — CID 90670281

IUPAC3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C#N)c4)nn23)cc1
InChIInChI=1S/C20H14N4O2S/c1-27(25,26)17-7-5-15(6-8-17)19-13-22-20-10-9-18(23-24(19)20)16-4-2-3-14(11-16)12-21/h2-11,13H,1H3
InChIKeyHJHWZUCIFVJNIT-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.34
Rot. Bonds3

About 3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile

3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile (PubChem CID 90670281) has the molecular formula C20H14N4O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile
PubChem CID90670281
Molecular FormulaC20H14N4O2S
Molecular Weight374.43 g/mol
Exact Mass374.08
IUPAC Name3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C#N)c4)nn23)cc1
InChIInChI=1S/C20H14N4O2S/c1-27(25,26)17-7-5-15(6-8-17)19-13-22-20-10-9-18(23-24(19)20)16-4-2-3-14(11-16)12-21/h2-11,13H,1H3
InChIKeyHJHWZUCIFVJNIT-UHFFFAOYSA-N
XLogP3.34
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile?
The IUPAC name of 3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile (CID 90670281) is 3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile?
The canonical SMILES for 3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile is CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C#N)c4)nn23)cc1.
What is the InChIKey of 3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile?
The InChIKey is HJHWZUCIFVJNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S/c1-27(25,26)17-7-5-15(6-8-17)19-13-22-20-10-9-18(23-24(19)20)16-4-2-3-14(11-16)12-21/h2-11,13H,1H3.
What are the key properties of 3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile?
3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile has a molecular weight of 374.43 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile is sourced from PubChem (CID 90670281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).