5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate

C26H19BrF12N6O4 — CID 161346983

IUPAC5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)nc2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F.FC(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C13H9F6N3O2.C7H7F3N2O2.C6H3BrF3N/c1-2-24-11(23)8-6-22(21-10(8)13(17,18)19)7-3-4-9(20-5-7)12(14,15)16;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10;7-4-1-2-5(11-3-4)6(8,9)10/h3-6H,2H2,1H3;3H,2H2,1H3,(H,11,12);1-3H
InChIKeyVNKZLLQWPUXXLS-UHFFFAOYSA-N
MW787.36 g/mol
LogP7.95
Rot. Bonds5

About 5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate

5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate (PubChem CID 161346983) has the molecular formula C26H19BrF12N6O4 and a molecular weight of 787.36 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate
PubChem CID161346983
Molecular FormulaC26H19BrF12N6O4
Molecular Weight787.36 g/mol
Exact Mass786.05
IUPAC Name5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)nc2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F.FC(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C13H9F6N3O2.C7H7F3N2O2.C6H3BrF3N/c1-2-24-11(23)8-6-22(21-10(8)13(17,18)19)7-3-4-9(20-5-7)12(14,15)16;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10;7-4-1-2-5(11-3-4)6(8,9)10/h3-6H,2H2,1H3;3H,2H2,1H3,(H,11,12);1-3H
InChIKeyVNKZLLQWPUXXLS-UHFFFAOYSA-N
XLogP7.95
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.36
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate (CID 161346983) is 5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(C(F)(F)F)nc2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F.FC(F)(F)c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is VNKZLLQWPUXXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N3O2.C7H7F3N2O2.C6H3BrF3N/c1-2-24-11(23)8-6-22(21-10(8)13(17,18)19)7-3-4-9(20-5-7)12(14,15)16;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10;7-4-1-2-5(11-3-4)6(8,9)10/h3-6H,2H2,1H3;3H,2H2,1H3,(H,11,12);1-3H.
What are the key properties of 5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate?
5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 787.36 g/mol, XLogP of 7.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 161346983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).