tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate

C13H17N3O2 — CID 122241583

IUPACtert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate
SMILESC#Cc1cnn(C2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C13H17N3O2/c1-5-10-6-14-16(7-10)11-8-15(9-11)12(17)18-13(2,3)4/h1,6-7,11H,8-9H2,2-4H3
InChIKeyAEWFIEXPPDMJOZ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.66
Rot. Bonds1

About tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate

tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate (PubChem CID 122241583) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate
PubChem CID122241583
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nametert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate
SMILESC#Cc1cnn(C2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C13H17N3O2/c1-5-10-6-14-16(7-10)11-8-15(9-11)12(17)18-13(2,3)4/h1,6-7,11H,8-9H2,2-4H3
InChIKeyAEWFIEXPPDMJOZ-UHFFFAOYSA-N
XLogP1.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate (CID 122241583) is tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate is C#Cc1cnn(C2CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate?
The InChIKey is AEWFIEXPPDMJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-5-10-6-14-16(7-10)11-8-15(9-11)12(17)18-13(2,3)4/h1,6-7,11H,8-9H2,2-4H3.
What are the key properties of tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 122241583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).