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'}

Analyze 2-phenylsulfanylethyl 2-(4-aminopyrazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{1-[2-(2-isoxazolidinyl)-2-oxoethyl]-1H-pyrazol-4-yl}-2-(phenylthio)acetamide
CID 42441669
N-{1-[(S)-perhydro-3-furyl]-4-pyrazolyl}(p-fluorophenylthio)acetamide
CID 97428102
2-phenylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetamide
CID 60324065
2-[4-[[2-(2-Fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
CID 61017712
Methyl 2-[4-[(3-fluorophenyl)sulfonylamino]pyrazol-1-yl]acetate
CID 61018253
Methyl 2-[4-[(2-fluorophenyl)sulfonylamino]pyrazol-1-yl]acetate
CID 61018382
Methyl 2-[4-[(4-fluorophenyl)sulfonylamino]pyrazol-1-yl]acetate
CID 61018383
2-[4-[[2-(4-Fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
CID 61019163
1-[2-(2-Fluorophenyl)sulfanylethyl]pyrazol-4-amine
CID 62138276
1-[2-(4-Fluorophenyl)sulfanylethyl]pyrazol-4-amine
CID 62138652
2-((4-fluorophenyl)thio)-N-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)acetamide
CID 71810117
2-((4-fluorophenyl)thio)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)acetamide
CID 71810219

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).