2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one

C15H20N4O3S — CID 19081407

IUPAC2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one
SMILESCC(C)(C)n1ncc(NCc2ccncc2)c(S(C)(=O)=O)c1=O
InChIInChI=1S/C15H20N4O3S/c1-15(2,3)19-14(20)13(23(4,21)22)12(10-18-19)17-9-11-5-7-16-8-6-11/h5-8,10,17H,9H2,1-4H3
InChIKeyGNWQDKHJYFSNMC-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.41
Rot. Bonds4

About 2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one

2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one (PubChem CID 19081407) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one
PubChem CID19081407
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one
SMILESCC(C)(C)n1ncc(NCc2ccncc2)c(S(C)(=O)=O)c1=O
InChIInChI=1S/C15H20N4O3S/c1-15(2,3)19-14(20)13(23(4,21)22)12(10-18-19)17-9-11-5-7-16-8-6-11/h5-8,10,17H,9H2,1-4H3
InChIKeyGNWQDKHJYFSNMC-UHFFFAOYSA-N
XLogP1.41
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one (CID 19081407) is 2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one is CC(C)(C)n1ncc(NCc2ccncc2)c(S(C)(=O)=O)c1=O.
What is the InChIKey of 2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one?
The InChIKey is GNWQDKHJYFSNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-15(2,3)19-14(20)13(23(4,21)22)12(10-18-19)17-9-11-5-7-16-8-6-11/h5-8,10,17H,9H2,1-4H3.
What are the key properties of 2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one?
2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one has a molecular weight of 336.42 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methylsulfonyl-5-(pyridin-4-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 19081407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).