methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate

C12H21N3O3S — CID 55240011

IUPACmethyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate
SMILESCOCCNCc1c(C)nn(C)c1SCC(=O)OC
InChIInChI=1S/C12H21N3O3S/c1-9-10(7-13-5-6-17-3)12(15(2)14-9)19-8-11(16)18-4/h13H,5-8H2,1-4H3
InChIKeyOMCKBRULLDYSJM-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.73
Rot. Bonds8

About methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate

methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate (PubChem CID 55240011) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate
PubChem CID55240011
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Namemethyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate
SMILESCOCCNCc1c(C)nn(C)c1SCC(=O)OC
InChIInChI=1S/C12H21N3O3S/c1-9-10(7-13-5-6-17-3)12(15(2)14-9)19-8-11(16)18-4/h13H,5-8H2,1-4H3
InChIKeyOMCKBRULLDYSJM-UHFFFAOYSA-N
XLogP0.73
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate (CID 55240011) is methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate is COCCNCc1c(C)nn(C)c1SCC(=O)OC.
What is the InChIKey of methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate?
The InChIKey is OMCKBRULLDYSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-9-10(7-13-5-6-17-3)12(15(2)14-9)19-8-11(16)18-4/h13H,5-8H2,1-4H3.
What are the key properties of methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate?
methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate has a molecular weight of 287.38 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 55240011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).