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

C15H20F3N3O2S2 — CID 154617836

IUPACethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
SMILESCCOC(=O)C1C(c2cc(C(F)(F)F)n(C)n2)CN(C)C12SCCS2
InChIInChI=1S/C15H20F3N3O2S2/c1-4-23-13(22)12-9(8-20(2)15(12)24-5-6-25-15)10-7-11(14(16,17)18)21(3)19-10/h7,9,12H,4-6,8H2,1-3H3
InChIKeyIJVCFFOKDRYTPE-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.78
Rot. Bonds3

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

ethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate (PubChem CID 154617836) has the molecular formula C15H20F3N3O2S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is ethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
PubChem CID154617836
Molecular FormulaC15H20F3N3O2S2
Molecular Weight395.47 g/mol
Exact Mass395.09
IUPAC Nameethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
SMILESCCOC(=O)C1C(c2cc(C(F)(F)F)n(C)n2)CN(C)C12SCCS2
InChIInChI=1S/C15H20F3N3O2S2/c1-4-23-13(22)12-9(8-20(2)15(12)24-5-6-25-15)10-7-11(14(16,17)18)21(3)19-10/h7,9,12H,4-6,8H2,1-3H3
InChIKeyIJVCFFOKDRYTPE-UHFFFAOYSA-N
XLogP2.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate
CID 154617843
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 154617878
(3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 154617888
ethyl (8R,9S)-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 154617958
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
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid
CID 156790170
4-[1-(Difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 162721820
Ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 162721854
(3S,4R)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 162721861
4-[1-(Difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid
CID 168865264
Ethyl 8-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 169053962
ethyl (8R,9S)-8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 169281343

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of ethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate (CID 154617836) is ethyl 6-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 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for ethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate is CCOC(=O)C1C(c2cc(C(F)(F)F)n(C)n2)CN(C)C12SCCS2.
What is the InChIKey of ethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
The InChIKey is IJVCFFOKDRYTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S2/c1-4-23-13(22)12-9(8-20(2)15(12)24-5-6-25-15)10-7-11(14(16,17)18)21(3)19-10/h7,9,12H,4-6,8H2,1-3H3.
What are the key properties of ethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
ethyl 6-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 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 154617836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).