ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate

C14H12BrF3N2O3 — CID 90287653

IUPACethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(Br)ccc2OC(F)(F)F)n(C)n1
InChIInChI=1S/C14H12BrF3N2O3/c1-3-22-13(21)10-7-11(20(2)19-10)9-6-8(15)4-5-12(9)23-14(16,17)18/h4-7H,3H2,1-2H3
InChIKeyJGQWUYAPNCKZBU-UHFFFAOYSA-N
MW393.16 g/mol
LogP3.92
Rot. Bonds4

About ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate

ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate (PubChem CID 90287653) has the molecular formula C14H12BrF3N2O3 and a molecular weight of 393.16 g/mol. Its IUPAC name is ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate
PubChem CID90287653
Molecular FormulaC14H12BrF3N2O3
Molecular Weight393.16 g/mol
Exact Mass392.00
IUPAC Nameethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(Br)ccc2OC(F)(F)F)n(C)n1
InChIInChI=1S/C14H12BrF3N2O3/c1-3-22-13(21)10-7-11(20(2)19-10)9-6-8(15)4-5-12(9)23-14(16,17)18/h4-7H,3H2,1-2H3
InChIKeyJGQWUYAPNCKZBU-UHFFFAOYSA-N
XLogP3.92
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.16
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate (CID 90287653) is ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cc(Br)ccc2OC(F)(F)F)n(C)n1.
What is the InChIKey of ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is JGQWUYAPNCKZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O3/c1-3-22-13(21)10-7-11(20(2)19-10)9-6-8(15)4-5-12(9)23-14(16,17)18/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate?
ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 393.16 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 90287653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).