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

C15H20F3N3O2S2 — CID 169053962

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

ethyl 8-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate (PubChem CID 169053962) has the molecular formula C15H20F3N3O2S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is ethyl 8-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
• PubChem CID: 169053962
• Molecular Formula: C15H20F3N3O2S2
• Molecular Weight: 395.47 g/mol
• Exact Mass: 395.09
• IUPAC Name: ethyl 8-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
• SMILES: CCOC(=O)C1C2(NCC1(C)c1cc(C(F)(F)F)n(C)n1)SCCS2
• InChI: InChI=1S/C15H20F3N3O2S2/c1-4-23-12(22)11-13(2,8-19-15(11)24-5-6-25-15)9-7-10(14(16,17)18)21(3)20-9/h7,11,19H,4-6,8H2,1-3H3
• InChIKey: CSIYVZPDCMMFAG-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.47
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 8-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate (CID 169053962) is ethyl 8-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate.

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

The canonical SMILES for ethyl 8-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate is CCOC(=O)C1C2(NCC1(C)c1cc(C(F)(F)F)n(C)n1)SCCS2.

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

The InChIKey is CSIYVZPDCMMFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S2/c1-4-23-12(22)11-13(2,8-19-15(11)24-5-6-25-15)9-7-10(14(16,17)18)21(3)20-9/h7,11,19H,4-6,8H2,1-3H3.

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

ethyl 8-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate has a molecular weight of 395.47 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 169053962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).