4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide

C11H13N3O2 — CID 163118514

IUPAC4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide
SMILESCc1cc(C)n(-c2ccc([NH+]([O-])O)cc2)n1
InChIInChI=1S/C11H13N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-7,14-15H,1-2H3
InChIKeyARPQGDMDQZJGIS-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.89
Rot. Bonds2

About 4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide

4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide (PubChem CID 163118514) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide
PubChem CID163118514
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide
SMILESCc1cc(C)n(-c2ccc([NH+]([O-])O)cc2)n1
InChIInChI=1S/C11H13N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-7,14-15H,1-2H3
InChIKeyARPQGDMDQZJGIS-UHFFFAOYSA-N
XLogP0.89
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide (CID 163118514) is 4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide is Cc1cc(C)n(-c2ccc([NH+]([O-])O)cc2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide?
The InChIKey is ARPQGDMDQZJGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-7,14-15H,1-2H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide?
4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide has a molecular weight of 219.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163118514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).