[2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate

C16H13BrN4O4 — CID 92713060

IUPAC[2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@@H](c2cnccn2)O1
InChIInChI=1S/C16H13BrN4O4/c1-9(22)21-16(13-8-18-5-6-19-13)25-15(20-21)12-7-11(17)3-4-14(12)24-10(2)23/h3-8,16H,1-2H3/t16-/m1/s1
InChIKeyQMYIUWWVNCKXPT-MRXNPFEDSA-N
MW405.21 g/mol
LogP2.40
Rot. Bonds3

About [2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate

[2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate (PubChem CID 92713060) has the molecular formula C16H13BrN4O4 and a molecular weight of 405.21 g/mol. Its IUPAC name is [2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate.

Molecular Properties

Compound Name[2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
PubChem CID92713060
Molecular FormulaC16H13BrN4O4
Molecular Weight405.21 g/mol
Exact Mass404.01
IUPAC Name[2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@@H](c2cnccn2)O1
InChIInChI=1S/C16H13BrN4O4/c1-9(22)21-16(13-8-18-5-6-19-13)25-15(20-21)12-7-11(17)3-4-14(12)24-10(2)23/h3-8,16H,1-2H3/t16-/m1/s1
InChIKeyQMYIUWWVNCKXPT-MRXNPFEDSA-N
XLogP2.40
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?
The IUPAC name of [2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate (CID 92713060) is [2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate.
What is the SMILES notation for [2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?
The canonical SMILES for [2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate is CC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@@H](c2cnccn2)O1.
What is the InChIKey of [2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?
The InChIKey is QMYIUWWVNCKXPT-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H13BrN4O4/c1-9(22)21-16(13-8-18-5-6-19-13)25-15(20-21)12-7-11(17)3-4-14(12)24-10(2)23/h3-8,16H,1-2H3/t16-/m1/s1.
What are the key properties of [2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?
[2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate has a molecular weight of 405.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate is sourced from PubChem (CID 92713060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).