2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate

C13H15N3O2S — CID 79228564

IUPAC2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate
SMILESNc1cnn(CC(=O)OCCSc2ccccc2)c1
InChIInChI=1S/C13H15N3O2S/c14-11-8-15-16(9-11)10-13(17)18-6-7-19-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10,14H2
InChIKeyYQMQGIVVXYOVIA-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.80
Rot. Bonds6

About 2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate

2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate (PubChem CID 79228564) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate
PubChem CID79228564
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate
SMILESNc1cnn(CC(=O)OCCSc2ccccc2)c1
InChIInChI=1S/C13H15N3O2S/c14-11-8-15-16(9-11)10-13(17)18-6-7-19-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10,14H2
InChIKeyYQMQGIVVXYOVIA-UHFFFAOYSA-N
XLogP1.80
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.80
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 2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate?
The IUPAC name of 2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate (CID 79228564) is 2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate.
What is the SMILES notation for 2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate?
The canonical SMILES for 2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate is Nc1cnn(CC(=O)OCCSc2ccccc2)c1.
What is the InChIKey of 2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate?
The InChIKey is YQMQGIVVXYOVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-11-8-15-16(9-11)10-13(17)18-6-7-19-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10,14H2.
What are the key properties of 2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate?
2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate has a molecular weight of 277.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 79228564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).