ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate

C12H21N3O2S — CID 55070496

IUPACethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate
SMILESCCOC(=O)C(C)(CSc1cc(C)nn1C)NC
InChIInChI=1S/C12H21N3O2S/c1-6-17-11(16)12(3,13-4)8-18-10-7-9(2)14-15(10)5/h7,13H,6,8H2,1-5H3
InChIKeyZOXUGYIYNTVDHH-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.36
Rot. Bonds6

About ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate

ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate (PubChem CID 55070496) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate
PubChem CID55070496
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Nameethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate
SMILESCCOC(=O)C(C)(CSc1cc(C)nn1C)NC
InChIInChI=1S/C12H21N3O2S/c1-6-17-11(16)12(3,13-4)8-18-10-7-9(2)14-15(10)5/h7,13H,6,8H2,1-5H3
InChIKeyZOXUGYIYNTVDHH-UHFFFAOYSA-N
XLogP1.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate?
The IUPAC name of ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate (CID 55070496) is ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate.
What is the SMILES notation for ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate?
The canonical SMILES for ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate is CCOC(=O)C(C)(CSc1cc(C)nn1C)NC.
What is the InChIKey of ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate?
The InChIKey is ZOXUGYIYNTVDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-6-17-11(16)12(3,13-4)8-18-10-7-9(2)14-15(10)5/h7,13H,6,8H2,1-5H3.
What are the key properties of ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate?
ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate has a molecular weight of 271.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate is sourced from PubChem (CID 55070496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).