2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate

C11H13N3O2S — CID 62113407

IUPAC2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate
SMILESNc1ccn(CC(=O)OCCc2cccs2)n1
InChIInChI=1S/C11H13N3O2S/c12-10-3-5-14(13-10)8-11(15)16-6-4-9-2-1-7-17-9/h1-3,5,7H,4,6,8H2,(H2,12,13)
InChIKeyIJFUHFJGNHMTRJ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.31
Rot. Bonds5

About 2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate

2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 62113407) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate
PubChem CID62113407
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate
SMILESNc1ccn(CC(=O)OCCc2cccs2)n1
InChIInChI=1S/C11H13N3O2S/c12-10-3-5-14(13-10)8-11(15)16-6-4-9-2-1-7-17-9/h1-3,5,7H,4,6,8H2,(H2,12,13)
InChIKeyIJFUHFJGNHMTRJ-UHFFFAOYSA-N
XLogP1.31
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate?
The IUPAC name of 2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate (CID 62113407) is 2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate.
What is the SMILES notation for 2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate?
The canonical SMILES for 2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate is Nc1ccn(CC(=O)OCCc2cccs2)n1.
What is the InChIKey of 2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate?
The InChIKey is IJFUHFJGNHMTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-10-3-5-14(13-10)8-11(15)16-6-4-9-2-1-7-17-9/h1-3,5,7H,4,6,8H2,(H2,12,13).
What are the key properties of 2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate?
2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 251.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 62113407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).