3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one

C12H8F3N3O3 — CID 58072521

IUPAC3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
SMILESCc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(N)c1=O
InChIInChI=1S/C12H8F3N3O3/c1-5-4-18(17-11(16)10(5)19)7-3-9-8(2-6(7)13)20-12(14,15)21-9/h2-4H,1H3,(H2,16,17)
InChIKeyANNHQHUBEBIYKM-UHFFFAOYSA-N
MW299.21 g/mol
LogP1.58
Rot. Bonds1

About 3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one

3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one (PubChem CID 58072521) has the molecular formula C12H8F3N3O3 and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
PubChem CID58072521
Molecular FormulaC12H8F3N3O3
Molecular Weight299.21 g/mol
Exact Mass299.05
IUPAC Name3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
SMILESCc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(N)c1=O
InChIInChI=1S/C12H8F3N3O3/c1-5-4-18(17-11(16)10(5)19)7-3-9-8(2-6(7)13)20-12(14,15)21-9/h2-4H,1H3,(H2,16,17)
InChIKeyANNHQHUBEBIYKM-UHFFFAOYSA-N
XLogP1.58
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The IUPAC name of 3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one (CID 58072521) is 3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one.
What is the SMILES notation for 3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The canonical SMILES for 3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one is Cc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(N)c1=O.
What is the InChIKey of 3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The InChIKey is ANNHQHUBEBIYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O3/c1-5-4-18(17-11(16)10(5)19)7-3-9-8(2-6(7)13)20-12(14,15)21-9/h2-4H,1H3,(H2,16,17).
What are the key properties of 3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one has a molecular weight of 299.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one is sourced from PubChem (CID 58072521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).