Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C₁₁H₁₁F₃N₄O₂ — CID 176658946

About Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 176658946) has the molecular formula C₁₁H₁₁F₃N₄O₂ and a molecular weight of 288.23 g/mol. Its IUPAC name is ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• PubChem CID: 176658946
• Molecular Formula: C₁₁H₁₁F₃N₄O₂
• Molecular Weight: 288.23 g/mol
• Exact Mass: 288.08
• IUPAC Name: ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2ccn(C)n2)c1C(F)(F)F
• InChI: InChI=1S/C11H11F3N4O2/c1-3-20-10(19)7-6-15-18(9(7)11(12,13)14)8-4-5-17(2)16-8/h4-6H,3H2,1-2H3
• InChIKey: YTPMLOFTAJBRPA-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.23
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?

The IUPAC name of Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 176658946) is ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

What is the SMILES notation for Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?

The canonical SMILES for Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccn(C)n2)c1C(F)(F)F.

What is the InChIKey of Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?

The InChIKey is YTPMLOFTAJBRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2/c1-3-20-10(19)7-6-15-18(9(7)11(12,13)14)8-4-5-17(2)16-8/h4-6H,3H2,1-2H3.

What are the key properties of Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?

Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 288.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 176658946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176658946 — identifiers, structure, computed properties (public domain)

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