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

C11H21N3O2S — CID 55238682

IUPAC2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol
SMILESCOCCNCc1c(C)nn(C)c1SCCO
InChIInChI=1S/C11H21N3O2S/c1-9-10(8-12-4-6-16-3)11(14(2)13-9)17-7-5-15/h12,15H,4-8H2,1-3H3
InChIKeyZMSJBLLKVLCWQU-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.55
Rot. Bonds8

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

2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol (PubChem CID 55238682) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol
PubChem CID55238682
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol
SMILESCOCCNCc1c(C)nn(C)c1SCCO
InChIInChI=1S/C11H21N3O2S/c1-9-10(8-12-4-6-16-3)11(14(2)13-9)17-7-5-15/h12,15H,4-8H2,1-3H3
InChIKeyZMSJBLLKVLCWQU-UHFFFAOYSA-N
XLogP0.55
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol?
The IUPAC name of 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol (CID 55238682) is 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol.
What is the SMILES notation for 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol?
The canonical SMILES for 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol is COCCNCc1c(C)nn(C)c1SCCO.
What is the InChIKey of 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol?
The InChIKey is ZMSJBLLKVLCWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-9-10(8-12-4-6-16-3)11(14(2)13-9)17-7-5-15/h12,15H,4-8H2,1-3H3.
What are the key properties of 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol?
2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol has a molecular weight of 259.37 g/mol, XLogP of 0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol is sourced from PubChem (CID 55238682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).