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

C11H12BrN3O4 — CID 164719572

IUPACethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2cn(C)nc2Br)on1
InChIInChI=1S/C11H12BrN3O4/c1-3-18-11(17)7-4-8(19-14-7)9(16)6-5-15(2)13-10(6)12/h4-5,9,16H,3H2,1-2H3
InChIKeyKMTQQPAXWYUFMR-UHFFFAOYSA-N
MW330.14 g/mol
LogP1.43
Rot. Bonds4

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

ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate (PubChem CID 164719572) has the molecular formula C11H12BrN3O4 and a molecular weight of 330.14 g/mol. Its IUPAC name is ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate
PubChem CID164719572
Molecular FormulaC11H12BrN3O4
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Nameethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2cn(C)nc2Br)on1
InChIInChI=1S/C11H12BrN3O4/c1-3-18-11(17)7-4-8(19-14-7)9(16)6-5-15(2)13-10(6)12/h4-5,9,16H,3H2,1-2H3
InChIKeyKMTQQPAXWYUFMR-UHFFFAOYSA-N
XLogP1.43
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate (CID 164719572) is ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(O)c2cn(C)nc2Br)on1.
What is the InChIKey of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate?
The InChIKey is KMTQQPAXWYUFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4/c1-3-18-11(17)7-4-8(19-14-7)9(16)6-5-15(2)13-10(6)12/h4-5,9,16H,3H2,1-2H3.
What are the key properties of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate has a molecular weight of 330.14 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 164719572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).