Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C₉H₇F₃N₄O₂S — CID 176658753

About Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 176658753) has the molecular formula C₉H₇F₃N₄O₂S and a molecular weight of 292.24 g/mol. Its IUPAC name is ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• PubChem CID: 176658753
• Molecular Formula: C₉H₇F₃N₄O₂S
• Molecular Weight: 292.24 g/mol
• Exact Mass: 292.02
• IUPAC Name: ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2ncns2)c1C(F)(F)F
• InChI: InChI=1S/C9H7F3N4O2S/c1-2-18-7(17)5-3-14-16(6(5)9(10,11)12)8-13-4-15-19-8/h3-4H,2H2,1H3
• InChIKey: MXHYXIHVSNEGGO-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.24
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?

The IUPAC name of Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 176658753) is ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

What is the SMILES notation for Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?

The canonical SMILES for Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ncns2)c1C(F)(F)F.

What is the InChIKey of Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?

The InChIKey is MXHYXIHVSNEGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2S/c1-2-18-7(17)5-3-14-16(6(5)9(10,11)12)8-13-4-15-19-8/h3-4H,2H2,1H3.

What are the key properties of Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?

Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 292.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 176658753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176658753 — identifiers, structure, computed properties (public domain)

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