3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid

C15H11F3N2O4 — CID 162357624

IUPAC3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid
SMILESO=C(O)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1COCC2
InChIInChI=1S/C15H11F3N2O4/c16-15(17,18)8-2-1-3-9(6-8)24-13-12(14(21)22)10-7-23-5-4-11(10)19-20-13/h1-3,6H,4-5,7H2,(H,21,22)
InChIKeyUFISOWULWHVINZ-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.06
Rot. Bonds3

About 3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid

3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid (PubChem CID 162357624) has the molecular formula C15H11F3N2O4 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid
PubChem CID162357624
Molecular FormulaC15H11F3N2O4
Molecular Weight340.26 g/mol
Exact Mass340.07
IUPAC Name3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid
SMILESO=C(O)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1COCC2
InChIInChI=1S/C15H11F3N2O4/c16-15(17,18)8-2-1-3-9(6-8)24-13-12(14(21)22)10-7-23-5-4-11(10)19-20-13/h1-3,6H,4-5,7H2,(H,21,22)
InChIKeyUFISOWULWHVINZ-UHFFFAOYSA-N
XLogP3.06
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid?
The IUPAC name of 3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid (CID 162357624) is 3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid is O=C(O)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1COCC2.
What is the InChIKey of 3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid?
The InChIKey is UFISOWULWHVINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4/c16-15(17,18)8-2-1-3-9(6-8)24-13-12(14(21)22)10-7-23-5-4-11(10)19-20-13/h1-3,6H,4-5,7H2,(H,21,22).
What are the key properties of 3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid?
3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid has a molecular weight of 340.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid is sourced from PubChem (CID 162357624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).