ethyl 3-(4-ethynylpyrazol-1-yl)propanoate

C10H12N2O2 — CID 122240678

IUPACethyl 3-(4-ethynylpyrazol-1-yl)propanoate
SMILESC#Cc1cnn(CCC(=O)OCC)c1
InChIInChI=1S/C10H12N2O2/c1-3-9-7-11-12(8-9)6-5-10(13)14-4-2/h1,7-8H,4-6H2,2H3
InChIKeyGVRPQMNLKRHSEE-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.82
Rot. Bonds4

About ethyl 3-(4-ethynylpyrazol-1-yl)propanoate

ethyl 3-(4-ethynylpyrazol-1-yl)propanoate (PubChem CID 122240678) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is ethyl 3-(4-ethynylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-ethynylpyrazol-1-yl)propanoate
PubChem CID122240678
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Nameethyl 3-(4-ethynylpyrazol-1-yl)propanoate
SMILESC#Cc1cnn(CCC(=O)OCC)c1
InChIInChI=1S/C10H12N2O2/c1-3-9-7-11-12(8-9)6-5-10(13)14-4-2/h1,7-8H,4-6H2,2H3
InChIKeyGVRPQMNLKRHSEE-UHFFFAOYSA-N
XLogP0.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.82
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 ethyl 3-(4-ethynylpyrazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(4-ethynylpyrazol-1-yl)propanoate (CID 122240678) is ethyl 3-(4-ethynylpyrazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-ethynylpyrazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4-ethynylpyrazol-1-yl)propanoate is C#Cc1cnn(CCC(=O)OCC)c1.
What is the InChIKey of ethyl 3-(4-ethynylpyrazol-1-yl)propanoate?
The InChIKey is GVRPQMNLKRHSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-3-9-7-11-12(8-9)6-5-10(13)14-4-2/h1,7-8H,4-6H2,2H3.
What are the key properties of ethyl 3-(4-ethynylpyrazol-1-yl)propanoate?
ethyl 3-(4-ethynylpyrazol-1-yl)propanoate has a molecular weight of 192.22 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethynylpyrazol-1-yl)propanoate is sourced from PubChem (CID 122240678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).