[3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate

C12H11N5O6S — CID 153325899

IUPAC[3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
SMILESO=C1N2CC=CC(C2)N1OS(=O)(=O)On1ccc(-c2ncco2)n1
InChIInChI=1S/C12H11N5O6S/c18-12-15-5-1-2-9(8-15)17(12)23-24(19,20)22-16-6-3-10(14-16)11-13-4-7-21-11/h1-4,6-7,9H,5,8H2
InChIKeyJNPVQDQAQWUIAU-UHFFFAOYSA-N
MW353.32 g/mol
LogP-0.18
Rot. Bonds5

About [3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate

[3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate (PubChem CID 153325899) has the molecular formula C12H11N5O6S and a molecular weight of 353.32 g/mol. Its IUPAC name is [3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate.

Molecular Properties

Compound Name[3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
PubChem CID153325899
Molecular FormulaC12H11N5O6S
Molecular Weight353.32 g/mol
Exact Mass353.04
IUPAC Name[3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
SMILESO=C1N2CC=CC(C2)N1OS(=O)(=O)On1ccc(-c2ncco2)n1
InChIInChI=1S/C12H11N5O6S/c18-12-15-5-1-2-9(8-15)17(12)23-24(19,20)22-16-6-3-10(14-16)11-13-4-7-21-11/h1-4,6-7,9H,5,8H2
InChIKeyJNPVQDQAQWUIAU-UHFFFAOYSA-N
XLogP-0.18
TPSA120.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
The IUPAC name of [3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate (CID 153325899) is [3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate.
What is the SMILES notation for [3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
The canonical SMILES for [3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate is O=C1N2CC=CC(C2)N1OS(=O)(=O)On1ccc(-c2ncco2)n1.
What is the InChIKey of [3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
The InChIKey is JNPVQDQAQWUIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O6S/c18-12-15-5-1-2-9(8-15)17(12)23-24(19,20)22-16-6-3-10(14-16)11-13-4-7-21-11/h1-4,6-7,9H,5,8H2.
What are the key properties of [3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
[3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate has a molecular weight of 353.32 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-oxazol-2-yl)pyrazol-1-yl] (7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate is sourced from PubChem (CID 153325899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).