5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole

C8H13BrN2O — CID 143728991

IUPAC5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole
SMILESBrC1C=CN(C2CCCCO2)N1
InChIInChI=1S/C8H13BrN2O/c9-7-4-5-11(10-7)8-3-1-2-6-12-8/h4-5,7-8,10H,1-3,6H2
InChIKeyWHTBJDRMGGBFMI-UHFFFAOYSA-N
MW233.11 g/mol
LogP1.57
Rot. Bonds1

About 5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole

5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole (PubChem CID 143728991) has the molecular formula C8H13BrN2O and a molecular weight of 233.11 g/mol. Its IUPAC name is 5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole.

Molecular Properties

Compound Name5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole
PubChem CID143728991
Molecular FormulaC8H13BrN2O
Molecular Weight233.11 g/mol
Exact Mass232.02
IUPAC Name5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole
SMILESBrC1C=CN(C2CCCCO2)N1
InChIInChI=1S/C8H13BrN2O/c9-7-4-5-11(10-7)8-3-1-2-6-12-8/h4-5,7-8,10H,1-3,6H2
InChIKeyWHTBJDRMGGBFMI-UHFFFAOYSA-N
XLogP1.57
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole?
The IUPAC name of 5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole (CID 143728991) is 5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole.
What is the SMILES notation for 5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole?
The canonical SMILES for 5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole is BrC1C=CN(C2CCCCO2)N1.
What is the InChIKey of 5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole?
The InChIKey is WHTBJDRMGGBFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O/c9-7-4-5-11(10-7)8-3-1-2-6-12-8/h4-5,7-8,10H,1-3,6H2.
What are the key properties of 5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole?
5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole has a molecular weight of 233.11 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxan-2-yl)-1,5-dihydropyrazole is sourced from PubChem (CID 143728991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).