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

C12H11N5O6S — CID 139329360

IUPAC[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESO=C1N2CC(C=CC2n2ccc(-c3ncco3)n2)N1OS(=O)(=O)O
InChIInChI=1S/C12H11N5O6S/c18-12-15-7-8(17(12)23-24(19,20)21)1-2-10(15)16-5-3-9(14-16)11-13-4-6-22-11/h1-6,8,10H,7H2,(H,19,20,21)
InChIKeyJKVXJMKGBLXPDJ-UHFFFAOYSA-N
MW353.32 g/mol
LogP0.45
Rot. Bonds4

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

[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (PubChem CID 139329360) has the molecular formula C12H11N5O6S and a molecular weight of 353.32 g/mol. Its IUPAC name is [2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
PubChem CID139329360
Molecular FormulaC12H11N5O6S
Molecular Weight353.32 g/mol
Exact Mass353.04
IUPAC Name[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESO=C1N2CC(C=CC2n2ccc(-c3ncco3)n2)N1OS(=O)(=O)O
InChIInChI=1S/C12H11N5O6S/c18-12-15-7-8(17(12)23-24(19,20)21)1-2-10(15)16-5-3-9(14-16)11-13-4-6-22-11/h1-6,8,10H,7H2,(H,19,20,21)
InChIKeyJKVXJMKGBLXPDJ-UHFFFAOYSA-N
XLogP0.45
TPSA131.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The IUPAC name of [2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (CID 139329360) is [2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is O=C1N2CC(C=CC2n2ccc(-c3ncco3)n2)N1OS(=O)(=O)O.
What is the InChIKey of [2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The InChIKey is JKVXJMKGBLXPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O6S/c18-12-15-7-8(17(12)23-24(19,20)21)1-2-10(15)16-5-3-9(14-16)11-13-4-6-22-11/h1-6,8,10H,7H2,(H,19,20,21).
What are the key properties of [2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate has a molecular weight of 353.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is sourced from PubChem (CID 139329360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).