5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid

C12H12F3N3O3 — CID 169124382

IUPAC5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1c(C(F)(F)F)nnc(N2CC3(COC3)C2)c1C(=O)O
InChIInChI=1S/C12H12F3N3O3/c1-6-7(10(19)20)9(17-16-8(6)12(13,14)15)18-2-11(3-18)4-21-5-11/h2-5H2,1H3,(H,19,20)
InChIKeyHVKJWXRSBDUJBJ-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.34
Rot. Bonds2

About 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid

5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid (PubChem CID 169124382) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
PubChem CID169124382
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1c(C(F)(F)F)nnc(N2CC3(COC3)C2)c1C(=O)O
InChIInChI=1S/C12H12F3N3O3/c1-6-7(10(19)20)9(17-16-8(6)12(13,14)15)18-2-11(3-18)4-21-5-11/h2-5H2,1H3,(H,19,20)
InChIKeyHVKJWXRSBDUJBJ-UHFFFAOYSA-N
XLogP1.34
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The IUPAC name of 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid (CID 169124382) is 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid is Cc1c(C(F)(F)F)nnc(N2CC3(COC3)C2)c1C(=O)O.
What is the InChIKey of 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The InChIKey is HVKJWXRSBDUJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c1-6-7(10(19)20)9(17-16-8(6)12(13,14)15)18-2-11(3-18)4-21-5-11/h2-5H2,1H3,(H,19,20).
What are the key properties of 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 169124382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).