ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate

C11H12BrN3O3 — CID 164719217

IUPACethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2cn(C)nc2Br)on1
InChIInChI=1S/C11H12BrN3O3/c1-3-17-11(16)9-5-8(18-14-9)4-7-6-15(2)13-10(7)12/h5-6H,3-4H2,1-2H3
InChIKeyIMGMHLCOMMDWIV-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.94
Rot. Bonds4

About ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate

ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate (PubChem CID 164719217) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
PubChem CID164719217
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Nameethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2cn(C)nc2Br)on1
InChIInChI=1S/C11H12BrN3O3/c1-3-17-11(16)9-5-8(18-14-9)4-7-6-15(2)13-10(7)12/h5-6H,3-4H2,1-2H3
InChIKeyIMGMHLCOMMDWIV-UHFFFAOYSA-N
XLogP1.94
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate (CID 164719217) is ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(Cc2cn(C)nc2Br)on1.
What is the InChIKey of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?
The InChIKey is IMGMHLCOMMDWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-3-17-11(16)9-5-8(18-14-9)4-7-6-15(2)13-10(7)12/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate has a molecular weight of 314.14 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 164719217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).