tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate

C11H14N2O2 — CID 122240640

IUPACtert-butyl 2-(4-ethynylpyrazol-1-yl)acetate
SMILESC#Cc1cnn(CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C11H14N2O2/c1-5-9-6-12-13(7-9)8-10(14)15-11(2,3)4/h1,6-7H,8H2,2-4H3
InChIKeyOEMJHGUKWWMCSO-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.21
Rot. Bonds2

About tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate

tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate (PubChem CID 122240640) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-ethynylpyrazol-1-yl)acetate
PubChem CID122240640
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Nametert-butyl 2-(4-ethynylpyrazol-1-yl)acetate
SMILESC#Cc1cnn(CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C11H14N2O2/c1-5-9-6-12-13(7-9)8-10(14)15-11(2,3)4/h1,6-7H,8H2,2-4H3
InChIKeyOEMJHGUKWWMCSO-UHFFFAOYSA-N
XLogP1.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-(4-ethynylpyrazol-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate (CID 122240640) is tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate is C#Cc1cnn(CC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate?
The InChIKey is OEMJHGUKWWMCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-5-9-6-12-13(7-9)8-10(14)15-11(2,3)4/h1,6-7H,8H2,2-4H3.
What are the key properties of tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate?
tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate has a molecular weight of 206.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate is sourced from PubChem (CID 122240640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).