3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate

C12H10Br2F6N4O2 — CID 158671385

IUPAC3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)cc1Br.FC(F)(F)c1cc(Br)n[nH]1
InChIInChI=1S/C8H8BrF3N2O2.C4H2BrF3N2/c1-2-16-7(15)4-14-6(9)3-5(13-14)8(10,11)12;5-3-1-2(9-10-3)4(6,7)8/h3H,2,4H2,1H3;1H,(H,9,10)
InChIKeyIDZNRZHFGNSZQK-UHFFFAOYSA-N
MW516.03 g/mol
LogP4.42
Rot. Bonds3

About 3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate

3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 158671385) has the molecular formula C12H10Br2F6N4O2 and a molecular weight of 516.03 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID158671385
Molecular FormulaC12H10Br2F6N4O2
Molecular Weight516.03 g/mol
Exact Mass513.91
IUPAC Name3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)cc1Br.FC(F)(F)c1cc(Br)n[nH]1
InChIInChI=1S/C8H8BrF3N2O2.C4H2BrF3N2/c1-2-16-7(15)4-14-6(9)3-5(13-14)8(10,11)12;5-3-1-2(9-10-3)4(6,7)8/h3H,2,4H2,1H3;1H,(H,9,10)
InChIKeyIDZNRZHFGNSZQK-UHFFFAOYSA-N
XLogP4.42
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.03
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 68745175
methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 90281248
ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 25247509
ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71728294
ethyl 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetate
CID 7017150
ethyl 2-(5-amino-3-methylpyrazol-1-yl)acetate;hydrochloride
CID 75485346
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 126964813
ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate
CID 178084366
ethyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097919
ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097921
ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate
CID 2980973

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of 3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 158671385) is 3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)cc1Br.FC(F)(F)c1cc(Br)n[nH]1.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is IDZNRZHFGNSZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2.C4H2BrF3N2/c1-2-16-7(15)4-14-6(9)3-5(13-14)8(10,11)12;5-3-1-2(9-10-3)4(6,7)8/h3H,2,4H2,1H3;1H,(H,9,10).
What are the key properties of 3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate?
3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 516.03 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 158671385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).