3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole

C17H17BrN2O2 — CID 5256407

IUPAC3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole
SMILESCC1(C)C(Br)(c2ccccc2)N=NC1(OO)c1ccccc1
InChIInChI=1S/C17H17BrN2O2/c1-15(2)16(18,13-9-5-3-6-10-13)19-20-17(15,22-21)14-11-7-4-8-12-14/h3-12,21H,1-2H3
InChIKeyILEBBQQJCCKNNC-UHFFFAOYSA-N
MW361.24 g/mol
LogP5.07
Rot. Bonds3

About 3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole

3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole (PubChem CID 5256407) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole.

Molecular Properties

Compound Name3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole
PubChem CID5256407
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole
SMILESCC1(C)C(Br)(c2ccccc2)N=NC1(OO)c1ccccc1
InChIInChI=1S/C17H17BrN2O2/c1-15(2)16(18,13-9-5-3-6-10-13)19-20-17(15,22-21)14-11-7-4-8-12-14/h3-12,21H,1-2H3
InChIKeyILEBBQQJCCKNNC-UHFFFAOYSA-N
XLogP5.07
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.24
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole?
The IUPAC name of 3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole (CID 5256407) is 3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole.
What is the SMILES notation for 3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole?
The canonical SMILES for 3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole is CC1(C)C(Br)(c2ccccc2)N=NC1(OO)c1ccccc1.
What is the InChIKey of 3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole?
The InChIKey is ILEBBQQJCCKNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-15(2)16(18,13-9-5-3-6-10-13)19-20-17(15,22-21)14-11-7-4-8-12-14/h3-12,21H,1-2H3.
What are the key properties of 3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole?
3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole has a molecular weight of 361.24 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole is sourced from PubChem (CID 5256407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).