ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C24H12F10N4O3S — CID 130203193

About ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 130203193) has the molecular formula C24H12F10N4O3S and a molecular weight of 626.43 g/mol. Its IUPAC name is ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
• PubChem CID: 130203193
• Molecular Formula: C24H12F10N4O3S
• Molecular Weight: 626.43 g/mol
• Exact Mass: 626.05
• IUPAC Name: ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3sccc3C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)n2)c1C(F)(F)F
• InChI: InChI=1S/C24H12F10N4O3S/c1-2-41-22(40)10-8-35-38(20(10)24(32,33)34)12-5-3-4-11(36-12)19-9(6-7-42-19)21(39)37-18-16(27)14(25)13(23(29,30)31)15(26)17(18)28/h3-8H,2H2,1H3,(H,37,39)
• InChIKey: GIXZDGKXFZOVAY-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.43
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 130203193) is ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3sccc3C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)n2)c1C(F)(F)F.

What is the InChIKey of ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

The InChIKey is GIXZDGKXFZOVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F10N4O3S/c1-2-41-22(40)10-8-35-38(20(10)24(32,33)34)12-5-3-4-11(36-12)19-9(6-7-42-19)21(39)37-18-16(27)14(25)13(23(29,30)31)15(26)17(18)28/h3-8H,2H2,1H3,(H,37,39).

What are the key properties of ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 626.43 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 130203193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).