ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate

C15H14BrF3N2O3 — CID 146287344

IUPACethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2OC(F)(F)F)n(CC)n1
InChIInChI=1S/C15H14BrF3N2O3/c1-3-21-12(8-11(20-21)14(22)23-4-2)10-6-5-9(16)7-13(10)24-15(17,18)19/h5-8H,3-4H2,1-2H3
InChIKeyRLSNEWFIHDBSRO-UHFFFAOYSA-N
MW407.19 g/mol
LogP4.41
Rot. Bonds5

About ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate

ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate (PubChem CID 146287344) has the molecular formula C15H14BrF3N2O3 and a molecular weight of 407.19 g/mol. Its IUPAC name is ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate
PubChem CID146287344
Molecular FormulaC15H14BrF3N2O3
Molecular Weight407.19 g/mol
Exact Mass406.01
IUPAC Nameethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2OC(F)(F)F)n(CC)n1
InChIInChI=1S/C15H14BrF3N2O3/c1-3-21-12(8-11(20-21)14(22)23-4-2)10-6-5-9(16)7-13(10)24-15(17,18)19/h5-8H,3-4H2,1-2H3
InChIKeyRLSNEWFIHDBSRO-UHFFFAOYSA-N
XLogP4.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.19
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate (CID 146287344) is ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Br)cc2OC(F)(F)F)n(CC)n1.
What is the InChIKey of ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate?
The InChIKey is RLSNEWFIHDBSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2O3/c1-3-21-12(8-11(20-21)14(22)23-4-2)10-6-5-9(16)7-13(10)24-15(17,18)19/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate?
ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate has a molecular weight of 407.19 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 146287344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).