3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C6H6BrN3O — CID 118048223

IUPAC3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2ncc(Br)c21
InChIInChI=1S/C6H6BrN3O/c7-4-3-9-10-2-1-8-6(11)5(4)10/h3H,1-2H2,(H,8,11)
InChIKeyDJTINKMMVOABCE-UHFFFAOYSA-N
MW216.04 g/mol
LogP0.39
Rot. Bonds

About 3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118048223) has the molecular formula C6H6BrN3O and a molecular weight of 216.04 g/mol. Its IUPAC name is 3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID118048223
Molecular FormulaC6H6BrN3O
Molecular Weight216.04 g/mol
Exact Mass214.97
IUPAC Name3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2ncc(Br)c21
InChIInChI=1S/C6H6BrN3O/c7-4-3-9-10-2-1-8-6(11)5(4)10/h3H,1-2H2,(H,8,11)
InChIKeyDJTINKMMVOABCE-UHFFFAOYSA-N
XLogP0.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.04
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 118048223) is 3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2ncc(Br)c21.
What is the InChIKey of 3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is DJTINKMMVOABCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O/c7-4-3-9-10-2-1-8-6(11)5(4)10/h3H,1-2H2,(H,8,11).
What are the key properties of 3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 216.04 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118048223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).