3,5-dibromo-1-(oxan-2-yl)pyrazole

C8H10Br2N2O — CID 130116507

IUPAC3,5-dibromo-1-(oxan-2-yl)pyrazole
SMILESBrc1cc(Br)n(C2CCCCO2)n1
InChIInChI=1S/C8H10Br2N2O/c9-6-5-7(10)12(11-6)8-3-1-2-4-13-8/h5,8H,1-4H2
InChIKeyPNUCTSFJLAJHFZ-UHFFFAOYSA-N
MW309.99 g/mol
LogP3.11
Rot. Bonds1

About 3,5-dibromo-1-(oxan-2-yl)pyrazole

3,5-dibromo-1-(oxan-2-yl)pyrazole (PubChem CID 130116507) has the molecular formula C8H10Br2N2O and a molecular weight of 309.99 g/mol. Its IUPAC name is 3,5-dibromo-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name3,5-dibromo-1-(oxan-2-yl)pyrazole
PubChem CID130116507
Molecular FormulaC8H10Br2N2O
Molecular Weight309.99 g/mol
Exact Mass307.92
IUPAC Name3,5-dibromo-1-(oxan-2-yl)pyrazole
SMILESBrc1cc(Br)n(C2CCCCO2)n1
InChIInChI=1S/C8H10Br2N2O/c9-6-5-7(10)12(11-6)8-3-1-2-4-13-8/h5,8H,1-4H2
InChIKeyPNUCTSFJLAJHFZ-UHFFFAOYSA-N
XLogP3.11
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.99
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-(oxan-2-yl)pyrazole?
The IUPAC name of 3,5-dibromo-1-(oxan-2-yl)pyrazole (CID 130116507) is 3,5-dibromo-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 3,5-dibromo-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 3,5-dibromo-1-(oxan-2-yl)pyrazole is Brc1cc(Br)n(C2CCCCO2)n1.
What is the InChIKey of 3,5-dibromo-1-(oxan-2-yl)pyrazole?
The InChIKey is PNUCTSFJLAJHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br2N2O/c9-6-5-7(10)12(11-6)8-3-1-2-4-13-8/h5,8H,1-4H2.
What are the key properties of 3,5-dibromo-1-(oxan-2-yl)pyrazole?
3,5-dibromo-1-(oxan-2-yl)pyrazole has a molecular weight of 309.99 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 130116507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).