5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid

C13H7F3N2O5 — CID 58072520

IUPAC5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid
SMILESCc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(C(=O)O)c1=O
InChIInChI=1S/C13H7F3N2O5/c1-5-4-18(17-10(11(5)19)12(20)21)7-3-9-8(2-6(7)14)22-13(15,16)23-9/h2-4H,1H3,(H,20,21)
InChIKeyUPHQXLUTGGCRFL-UHFFFAOYSA-N
MW328.20 g/mol
LogP1.70
Rot. Bonds2

About 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid

5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid (PubChem CID 58072520) has the molecular formula C13H7F3N2O5 and a molecular weight of 328.20 g/mol. Its IUPAC name is 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid
PubChem CID58072520
Molecular FormulaC13H7F3N2O5
Molecular Weight328.20 g/mol
Exact Mass328.03
IUPAC Name5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid
SMILESCc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(C(=O)O)c1=O
InChIInChI=1S/C13H7F3N2O5/c1-5-4-18(17-10(11(5)19)12(20)21)7-3-9-8(2-6(7)14)22-13(15,16)23-9/h2-4H,1H3,(H,20,21)
InChIKeyUPHQXLUTGGCRFL-UHFFFAOYSA-N
XLogP1.70
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid (CID 58072520) is 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid is Cc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(C(=O)O)c1=O.
What is the InChIKey of 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid?
The InChIKey is UPHQXLUTGGCRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O5/c1-5-4-18(17-10(11(5)19)12(20)21)7-3-9-8(2-6(7)14)22-13(15,16)23-9/h2-4H,1H3,(H,20,21).
What are the key properties of 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid?
5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid has a molecular weight of 328.20 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid is sourced from PubChem (CID 58072520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).