3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol

C14H27N3OS — CID 103781997

IUPAC3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol
SMILESCCn1nc(C)c(C(C)NCCSCCCO)c1C
InChIInChI=1S/C14H27N3OS/c1-5-17-13(4)14(12(3)16-17)11(2)15-7-10-19-9-6-8-18/h11,15,18H,5-10H2,1-4H3
InChIKeyXSLXDNSLSKODEH-UHFFFAOYSA-N
MW285.46 g/mol
LogP2.29
Rot. Bonds9

About 3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol

3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol (PubChem CID 103781997) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol
PubChem CID103781997
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol
SMILESCCn1nc(C)c(C(C)NCCSCCCO)c1C
InChIInChI=1S/C14H27N3OS/c1-5-17-13(4)14(12(3)16-17)11(2)15-7-10-19-9-6-8-18/h11,15,18H,5-10H2,1-4H3
InChIKeyXSLXDNSLSKODEH-UHFFFAOYSA-N
XLogP2.29
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol (CID 103781997) is 3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol is CCn1nc(C)c(C(C)NCCSCCCO)c1C.
What is the InChIKey of 3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is XSLXDNSLSKODEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-5-17-13(4)14(12(3)16-17)11(2)15-7-10-19-9-6-8-18/h11,15,18H,5-10H2,1-4H3.
What are the key properties of 3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol?
3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 285.46 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103781997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).