3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile

C19H24N6O — CID 126862595

IUPAC3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3nnccc3C#N)CC2)n1
InChIInChI=1S/C19H24N6O/c1-19(2,3)16-4-5-17(26)25(23-16)13-14-7-10-24(11-8-14)18-15(12-20)6-9-21-22-18/h4-6,9,14H,7-8,10-11,13H2,1-3H3
InChIKeyJAVXLXWWBLSNAF-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.12
Rot. Bonds3

About 3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile

3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile (PubChem CID 126862595) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile
PubChem CID126862595
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3nnccc3C#N)CC2)n1
InChIInChI=1S/C19H24N6O/c1-19(2,3)16-4-5-17(26)25(23-16)13-14-7-10-24(11-8-14)18-15(12-20)6-9-21-22-18/h4-6,9,14H,7-8,10-11,13H2,1-3H3
InChIKeyJAVXLXWWBLSNAF-UHFFFAOYSA-N
XLogP2.12
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile (CID 126862595) is 3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile is CC(C)(C)c1ccc(=O)n(CC2CCN(c3nnccc3C#N)CC2)n1.
What is the InChIKey of 3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile?
The InChIKey is JAVXLXWWBLSNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-19(2,3)16-4-5-17(26)25(23-16)13-14-7-10-24(11-8-14)18-15(12-20)6-9-21-22-18/h4-6,9,14H,7-8,10-11,13H2,1-3H3.
What are the key properties of 3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile?
3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile has a molecular weight of 352.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 126862595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).