(3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate

C17H13N3O5S — CID 99809745

IUPAC(3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate
SMILESO=C1COc2ccc(S(=O)(=O)Oc3cccc(-n4cccn4)c3)cc2N1
InChIInChI=1S/C17H13N3O5S/c21-17-11-24-16-6-5-14(10-15(16)19-17)26(22,23)25-13-4-1-3-12(9-13)20-8-2-7-18-20/h1-10H,11H2,(H,19,21)
InChIKeyCNCLRTDJTFOFFN-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.97
Rot. Bonds4

About (3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate

(3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate (PubChem CID 99809745) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is (3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate.

Molecular Properties

Compound Name(3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate
PubChem CID99809745
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name(3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate
SMILESO=C1COc2ccc(S(=O)(=O)Oc3cccc(-n4cccn4)c3)cc2N1
InChIInChI=1S/C17H13N3O5S/c21-17-11-24-16-6-5-14(10-15(16)19-17)26(22,23)25-13-4-1-3-12(9-13)20-8-2-7-18-20/h1-10H,11H2,(H,19,21)
InChIKeyCNCLRTDJTFOFFN-UHFFFAOYSA-N
XLogP1.97
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate?
The IUPAC name of (3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate (CID 99809745) is (3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate.
What is the SMILES notation for (3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate?
The canonical SMILES for (3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate is O=C1COc2ccc(S(=O)(=O)Oc3cccc(-n4cccn4)c3)cc2N1.
What is the InChIKey of (3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate?
The InChIKey is CNCLRTDJTFOFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c21-17-11-24-16-6-5-14(10-15(16)19-17)26(22,23)25-13-4-1-3-12(9-13)20-8-2-7-18-20/h1-10H,11H2,(H,19,21).
What are the key properties of (3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate?
(3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate has a molecular weight of 371.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrazol-1-ylphenyl) 3-oxo-4H-1,4-benzoxazine-6-sulfonate is sourced from PubChem (CID 99809745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).