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

C12H21N3O2S — CID 55071159

IUPACmethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate
SMILESCCCNC(CSc1cc(C)nn1C)C(=O)OC
InChIInChI=1S/C12H21N3O2S/c1-5-6-13-10(12(16)17-4)8-18-11-7-9(2)14-15(11)3/h7,10,13H,5-6,8H2,1-4H3
InChIKeyFRHKROUDWVFXGZ-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.36
Rot. Bonds7

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

methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate (PubChem CID 55071159) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate
PubChem CID55071159
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Namemethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate
SMILESCCCNC(CSc1cc(C)nn1C)C(=O)OC
InChIInChI=1S/C12H21N3O2S/c1-5-6-13-10(12(16)17-4)8-18-11-7-9(2)14-15(11)3/h7,10,13H,5-6,8H2,1-4H3
InChIKeyFRHKROUDWVFXGZ-UHFFFAOYSA-N
XLogP1.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
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 methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate?
The IUPAC name of methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate (CID 55071159) is methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate.
What is the SMILES notation for methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate?
The canonical SMILES for methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate is CCCNC(CSc1cc(C)nn1C)C(=O)OC.
What is the InChIKey of methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate?
The InChIKey is FRHKROUDWVFXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-6-13-10(12(16)17-4)8-18-11-7-9(2)14-15(11)3/h7,10,13H,5-6,8H2,1-4H3.
What are the key properties of methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate?
methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate has a molecular weight of 271.39 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate is sourced from PubChem (CID 55071159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).