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

C12H8F3N3O4 — CID 59436261

IUPAC3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
SMILESCOc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(N)c1=O
InChIInChI=1S/C12H8F3N3O4/c1-20-9-4-18(17-11(16)10(9)19)6-3-8-7(2-5(6)13)21-12(14,15)22-8/h2-4H,1H3,(H2,16,17)
InChIKeyICTJGZMIPDJTJR-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.28
Rot. Bonds2

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

3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one (PubChem CID 59436261) has the molecular formula C12H8F3N3O4 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
PubChem CID59436261
Molecular FormulaC12H8F3N3O4
Molecular Weight315.21 g/mol
Exact Mass315.05
IUPAC Name3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
SMILESCOc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(N)c1=O
InChIInChI=1S/C12H8F3N3O4/c1-20-9-4-18(17-11(16)10(9)19)6-3-8-7(2-5(6)13)21-12(14,15)22-8/h2-4H,1H3,(H2,16,17)
InChIKeyICTJGZMIPDJTJR-UHFFFAOYSA-N
XLogP1.28
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The IUPAC name of 3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one (CID 59436261) is 3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one.
What is the SMILES notation for 3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The canonical SMILES for 3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one is COc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(N)c1=O.
What is the InChIKey of 3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The InChIKey is ICTJGZMIPDJTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4/c1-20-9-4-18(17-11(16)10(9)19)6-3-8-7(2-5(6)13)21-12(14,15)22-8/h2-4H,1H3,(H2,16,17).
What are the key properties of 3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one has a molecular weight of 315.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one is sourced from PubChem (CID 59436261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).