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

C14H12N2O2 — CID 155798196

IUPACbenzyl 2-(4-ethynylpyrazol-1-yl)acetate
SMILESC#Cc1cnn(CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C14H12N2O2/c1-2-12-8-15-16(9-12)10-14(17)18-11-13-6-4-3-5-7-13/h1,3-9H,10-11H2
InChIKeyALAQQZBSUYURIO-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.61
Rot. Bonds4

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

benzyl 2-(4-ethynylpyrazol-1-yl)acetate (PubChem CID 155798196) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is benzyl 2-(4-ethynylpyrazol-1-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(4-ethynylpyrazol-1-yl)acetate
PubChem CID155798196
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Namebenzyl 2-(4-ethynylpyrazol-1-yl)acetate
SMILESC#Cc1cnn(CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C14H12N2O2/c1-2-12-8-15-16(9-12)10-14(17)18-11-13-6-4-3-5-7-13/h1,3-9H,10-11H2
InChIKeyALAQQZBSUYURIO-UHFFFAOYSA-N
XLogP1.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.61
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 benzyl 2-(4-ethynylpyrazol-1-yl)acetate?
The IUPAC name of benzyl 2-(4-ethynylpyrazol-1-yl)acetate (CID 155798196) is benzyl 2-(4-ethynylpyrazol-1-yl)acetate.
What is the SMILES notation for benzyl 2-(4-ethynylpyrazol-1-yl)acetate?
The canonical SMILES for benzyl 2-(4-ethynylpyrazol-1-yl)acetate is C#Cc1cnn(CC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-(4-ethynylpyrazol-1-yl)acetate?
The InChIKey is ALAQQZBSUYURIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-2-12-8-15-16(9-12)10-14(17)18-11-13-6-4-3-5-7-13/h1,3-9H,10-11H2.
What are the key properties of benzyl 2-(4-ethynylpyrazol-1-yl)acetate?
benzyl 2-(4-ethynylpyrazol-1-yl)acetate has a molecular weight of 240.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-ethynylpyrazol-1-yl)acetate is sourced from PubChem (CID 155798196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).