6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile

C12H17N5O2S — CID 133433430

IUPAC6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2ccc(C#N)nn2)CC1
InChIInChI=1S/C12H17N5O2S/c1-2-20(18,19)17-7-5-10(6-8-17)14-12-4-3-11(9-13)15-16-12/h3-4,10H,2,5-8H2,1H3,(H,14,16)
InChIKeyWLTILAVXFPHACY-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.57
Rot. Bonds4

About 6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile

6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile (PubChem CID 133433430) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile
PubChem CID133433430
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2ccc(C#N)nn2)CC1
InChIInChI=1S/C12H17N5O2S/c1-2-20(18,19)17-7-5-10(6-8-17)14-12-4-3-11(9-13)15-16-12/h3-4,10H,2,5-8H2,1H3,(H,14,16)
InChIKeyWLTILAVXFPHACY-UHFFFAOYSA-N
XLogP0.57
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile?
The IUPAC name of 6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile (CID 133433430) is 6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile is CCS(=O)(=O)N1CCC(Nc2ccc(C#N)nn2)CC1.
What is the InChIKey of 6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile?
The InChIKey is WLTILAVXFPHACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-2-20(18,19)17-7-5-10(6-8-17)14-12-4-3-11(9-13)15-16-12/h3-4,10H,2,5-8H2,1H3,(H,14,16).
What are the key properties of 6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile?
6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile has a molecular weight of 295.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile is sourced from PubChem (CID 133433430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).