ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate

C8H9Br3N2O2 — CID 94863166

IUPACethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate
SMILESCCOC(=O)[C@@H](C)n1nc(Br)c(Br)c1Br
InChIInChI=1S/C8H9Br3N2O2/c1-3-15-8(14)4(2)13-7(11)5(9)6(10)12-13/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyCWRROPZKRHEWSQ-SCSAIBSYSA-N
MW404.88 g/mol
LogP3.29
Rot. Bonds3

About ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate

ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate (PubChem CID 94863166) has the molecular formula C8H9Br3N2O2 and a molecular weight of 404.88 g/mol. Its IUPAC name is ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate
PubChem CID94863166
Molecular FormulaC8H9Br3N2O2
Molecular Weight404.88 g/mol
Exact Mass401.82
IUPAC Nameethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate
SMILESCCOC(=O)[C@@H](C)n1nc(Br)c(Br)c1Br
InChIInChI=1S/C8H9Br3N2O2/c1-3-15-8(14)4(2)13-7(11)5(9)6(10)12-13/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyCWRROPZKRHEWSQ-SCSAIBSYSA-N
XLogP3.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate
CID 121365264
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CID 64662464
ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate
CID 3793154
2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 139846070
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid
CID 176976852
ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate
CID 95800645
ethyl 2-(2-methylpropanoylsulfanyl)propanoate
CID 122588373
ethyl 2-(1-oxo-4-phenylphthalazin-2-yl)propanoate
CID 3810481
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate
CID 7660048
ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate
CID 161392334
ethyl (2R)-2-bromopropanoate
CID 7003709

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate?
The IUPAC name of ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate (CID 94863166) is ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate is CCOC(=O)[C@@H](C)n1nc(Br)c(Br)c1Br.
What is the InChIKey of ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate?
The InChIKey is CWRROPZKRHEWSQ-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H9Br3N2O2/c1-3-15-8(14)4(2)13-7(11)5(9)6(10)12-13/h4H,3H2,1-2H3/t4-/m1/s1.
What are the key properties of ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate?
ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate has a molecular weight of 404.88 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate is sourced from PubChem (CID 94863166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).