4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide

C22H16N4O3 — CID 163129742

IUPAC4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H16N4O3/c27-26(28)17-12-10-15(11-13-17)21-18(14-25(24-21)16-6-2-1-3-7-16)22-23-19-8-4-5-9-20(19)29-22/h1-14,26-27H
InChIKeyFRIZLQMCFUDVMD-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.75
Rot. Bonds4

About 4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide

4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163129742) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide
PubChem CID163129742
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H16N4O3/c27-26(28)17-12-10-15(11-13-17)21-18(14-25(24-21)16-6-2-1-3-7-16)22-23-19-8-4-5-9-20(19)29-22/h1-14,26-27H
InChIKeyFRIZLQMCFUDVMD-UHFFFAOYSA-N
XLogP3.75
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,4-triphenylpyrazole
CID 555882
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole
CID 90643446
4-[2-(1,3-benzoxazol-2-yl)phenyl]benzaldehyde
CID 90680934
2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole
CID 46870644
2-(benzimidazol-1-ylmethyl)-5-(1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazole
CID 52936885
3-(1,3-diphenylpyrazol-4-yl)pyridine
CID 166447662
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801
2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium
CID 71687887
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677444

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide (CID 163129742) is 4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide is [O-][NH+](O)c1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of 4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is FRIZLQMCFUDVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-26(28)17-12-10-15(11-13-17)21-18(14-25(24-21)16-6-2-1-3-7-16)22-23-19-8-4-5-9-20(19)29-22/h1-14,26-27H.
What are the key properties of 4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide?
4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 384.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163129742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).