methyl 2-(4-ethynylpyrazol-1-yl)acetate

C8H8N2O2 — CID 119056314

IUPACmethyl 2-(4-ethynylpyrazol-1-yl)acetate
SMILESC#Cc1cnn(CC(=O)OC)c1
InChIInChI=1S/C8H8N2O2/c1-3-7-4-9-10(5-7)6-8(11)12-2/h1,4-5H,6H2,2H3
InChIKeyJJGWXYURDGCOKG-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.04
Rot. Bonds2

About methyl 2-(4-ethynylpyrazol-1-yl)acetate

methyl 2-(4-ethynylpyrazol-1-yl)acetate (PubChem CID 119056314) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is methyl 2-(4-ethynylpyrazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-ethynylpyrazol-1-yl)acetate
PubChem CID119056314
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Namemethyl 2-(4-ethynylpyrazol-1-yl)acetate
SMILESC#Cc1cnn(CC(=O)OC)c1
InChIInChI=1S/C8H8N2O2/c1-3-7-4-9-10(5-7)6-8(11)12-2/h1,4-5H,6H2,2H3
InChIKeyJJGWXYURDGCOKG-UHFFFAOYSA-N
XLogP0.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.04
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 methyl 2-(4-ethynylpyrazol-1-yl)acetate?
The IUPAC name of methyl 2-(4-ethynylpyrazol-1-yl)acetate (CID 119056314) is methyl 2-(4-ethynylpyrazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-ethynylpyrazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-ethynylpyrazol-1-yl)acetate is C#Cc1cnn(CC(=O)OC)c1.
What is the InChIKey of methyl 2-(4-ethynylpyrazol-1-yl)acetate?
The InChIKey is JJGWXYURDGCOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-3-7-4-9-10(5-7)6-8(11)12-2/h1,4-5H,6H2,2H3.
What are the key properties of methyl 2-(4-ethynylpyrazol-1-yl)acetate?
methyl 2-(4-ethynylpyrazol-1-yl)acetate has a molecular weight of 164.16 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethynylpyrazol-1-yl)acetate is sourced from PubChem (CID 119056314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).