3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid

C12H14F3N3O2 — CID 169123845

IUPAC3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nnc1N1CCCCCC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-7-8(11(19)20)10(17-16-9)18-5-3-1-2-4-6-18/h7H,1-6H2,(H,19,20)
InChIKeyXDWLKHZOCDANHI-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.57
Rot. Bonds2

About 3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid

3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid (PubChem CID 169123845) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
PubChem CID169123845
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nnc1N1CCCCCC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-7-8(11(19)20)10(17-16-9)18-5-3-1-2-4-6-18/h7H,1-6H2,(H,19,20)
InChIKeyXDWLKHZOCDANHI-UHFFFAOYSA-N
XLogP2.57
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid (CID 169123845) is 3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nnc1N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The InChIKey is XDWLKHZOCDANHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)9-7-8(11(19)20)10(17-16-9)18-5-3-1-2-4-6-18/h7H,1-6H2,(H,19,20).
What are the key properties of 3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid has a molecular weight of 289.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 169123845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).