Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate

C₉H₁₀N₂O₂ — CID 112692752

About Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate

Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate (PubChem CID 112692752) has the molecular formula C₉H₁₀N₂O₂ and a molecular weight of 178.19 g/mol. Its IUPAC name is methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate.

Molecular Properties

• Compound Name: Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate
• PubChem CID: 112692752
• Molecular Formula: C₉H₁₀N₂O₂
• Molecular Weight: 178.19 g/mol
• Exact Mass: 178.07
• IUPAC Name: methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate
• SMILES: CCn1nccc1C#CC(=O)OC
• InChI: InChI=1S/C9H10N2O2/c1-3-11-8(6-7-10-11)4-5-9(12)13-2/h6-7H,3H2,1-2H3
• InChIKey: WTZYGLDIZWRPHC-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	178.19
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate?

The IUPAC name of Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate (CID 112692752) is methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate.

What is the SMILES notation for Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate?

The canonical SMILES for Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate is CCn1nccc1C#CC(=O)OC.

What is the InChIKey of Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate?

The InChIKey is WTZYGLDIZWRPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-3-11-8(6-7-10-11)4-5-9(12)13-2/h6-7H,3H2,1-2H3.

What are the key properties of Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate?

Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate has a molecular weight of 178.19 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-(2-ethylpyrazol-3-yl)prop-2-ynoate is sourced from PubChem (CID 112692752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 112692752 — identifiers, structure, computed properties (public domain)

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