3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid

C13H16F3N3O2 — CID 169124766

IUPAC3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1c(C(F)(F)F)nnc(N2CCCCCC2)c1C(=O)O
InChIInChI=1S/C13H16F3N3O2/c1-8-9(12(20)21)11(18-17-10(8)13(14,15)16)19-6-4-2-3-5-7-19/h2-7H2,1H3,(H,20,21)
InChIKeyZYXGKONYEQLUOJ-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.88
Rot. Bonds2

About 3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid

3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid (PubChem CID 169124766) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
PubChem CID169124766
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1c(C(F)(F)F)nnc(N2CCCCCC2)c1C(=O)O
InChIInChI=1S/C13H16F3N3O2/c1-8-9(12(20)21)11(18-17-10(8)13(14,15)16)19-6-4-2-3-5-7-19/h2-7H2,1H3,(H,20,21)
InChIKeyZYXGKONYEQLUOJ-UHFFFAOYSA-N
XLogP2.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.88
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)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid (CID 169124766) is 3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid is Cc1c(C(F)(F)F)nnc(N2CCCCCC2)c1C(=O)O.
What is the InChIKey of 3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The InChIKey is ZYXGKONYEQLUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-8-9(12(20)21)11(18-17-10(8)13(14,15)16)19-6-4-2-3-5-7-19/h2-7H2,1H3,(H,20,21).
What are the key properties of 3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
3-(azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.88, 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)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 169124766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).