ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate

C13H23N3O2S — CID 55071160

IUPACethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(CSc1cc(C)nn1C)NC(C)C
InChIInChI=1S/C13H23N3O2S/c1-6-18-13(17)11(14-9(2)3)8-19-12-7-10(4)15-16(12)5/h7,9,11,14H,6,8H2,1-5H3
InChIKeyWMXPETJUJYQUJT-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.75
Rot. Bonds7

About ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate

ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate (PubChem CID 55071160) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate
PubChem CID55071160
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Nameethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(CSc1cc(C)nn1C)NC(C)C
InChIInChI=1S/C13H23N3O2S/c1-6-18-13(17)11(14-9(2)3)8-19-12-7-10(4)15-16(12)5/h7,9,11,14H,6,8H2,1-5H3
InChIKeyWMXPETJUJYQUJT-UHFFFAOYSA-N
XLogP1.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.75
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-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate (CID 55071160) is ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate is CCOC(=O)C(CSc1cc(C)nn1C)NC(C)C.
What is the InChIKey of ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate?
The InChIKey is WMXPETJUJYQUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-6-18-13(17)11(14-9(2)3)8-19-12-7-10(4)15-16(12)5/h7,9,11,14H,6,8H2,1-5H3.
What are the key properties of ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate?
ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate has a molecular weight of 285.41 g/mol, XLogP of 1.75, 7 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-(propan-2-ylamino)propanoate is sourced from PubChem (CID 55071160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).