3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid

C15H20F3N3O2S2 — CID 155024369

About 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid

3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid (PubChem CID 155024369) has the molecular formula C15H20F3N3O2S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid
• PubChem CID: 155024369
• Molecular Formula: C15H20F3N3O2S2
• Molecular Weight: 395.47 g/mol
• Exact Mass: 395.09
• IUPAC Name: 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid
• SMILES: CCC1CSC2(S1)C(C(=O)O)C(c1cc(C(F)(F)F)n(C)n1)CN2C
• InChI: InChI=1S/C15H20F3N3O2S2/c1-4-8-7-24-15(25-8)12(13(22)23)9(6-20(15)2)10-5-11(14(16,17)18)21(3)19-10/h5,8-9,12H,4,6-7H2,1-3H3,(H,22,23)
• InChIKey: PLAFAUWUTUOZIX-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.47
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid?

The IUPAC name of 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid (CID 155024369) is 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid.

What is the SMILES notation for 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid?

The canonical SMILES for 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid is CCC1CSC2(S1)C(C(=O)O)C(c1cc(C(F)(F)F)n(C)n1)CN2C.

What is the InChIKey of 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid?

The InChIKey is PLAFAUWUTUOZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S2/c1-4-8-7-24-15(25-8)12(13(22)23)9(6-20(15)2)10-5-11(14(16,17)18)21(3)19-10/h5,8-9,12H,4,6-7H2,1-3H3,(H,22,23).

What are the key properties of 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid?

3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid has a molecular weight of 395.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid is sourced from PubChem (CID 155024369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).