tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate

C11H19N3O2S — CID 116686891

IUPACtert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCCn1ccc(N)n1
InChIInChI=1S/C11H19N3O2S/c1-11(2,3)16-10(15)8-17-7-6-14-5-4-9(12)13-14/h4-5H,6-8H2,1-3H3,(H2,12,13)
InChIKeyWTZZYDOOTANDPH-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.54
Rot. Bonds5

About tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate

tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate (PubChem CID 116686891) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate
PubChem CID116686891
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Nametert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCCn1ccc(N)n1
InChIInChI=1S/C11H19N3O2S/c1-11(2,3)16-10(15)8-17-7-6-14-5-4-9(12)13-14/h4-5H,6-8H2,1-3H3,(H2,12,13)
InChIKeyWTZZYDOOTANDPH-UHFFFAOYSA-N
XLogP1.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
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 tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate (CID 116686891) is tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate is CC(C)(C)OC(=O)CSCCn1ccc(N)n1.
What is the InChIKey of tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate?
The InChIKey is WTZZYDOOTANDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-11(2,3)16-10(15)8-17-7-6-14-5-4-9(12)13-14/h4-5H,6-8H2,1-3H3,(H2,12,13).
What are the key properties of tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate?
tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate has a molecular weight of 257.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate is sourced from PubChem (CID 116686891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).