3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C12H9BrClN3O — CID 126455423

IUPAC3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccc(Cl)cc3)c(Br)c21
InChIInChI=1S/C12H9BrClN3O/c13-9-10(7-1-3-8(14)4-2-7)16-17-6-5-15-12(18)11(9)17/h1-4H,5-6H2,(H,15,18)
InChIKeyTUTSDONSDVUVJU-UHFFFAOYSA-N
MW326.58 g/mol
LogP2.71
Rot. Bonds1

About 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 126455423) has the molecular formula C12H9BrClN3O and a molecular weight of 326.58 g/mol. Its IUPAC name is 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID126455423
Molecular FormulaC12H9BrClN3O
Molecular Weight326.58 g/mol
Exact Mass324.96
IUPAC Name3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccc(Cl)cc3)c(Br)c21
InChIInChI=1S/C12H9BrClN3O/c13-9-10(7-1-3-8(14)4-2-7)16-17-6-5-15-12(18)11(9)17/h1-4H,5-6H2,(H,15,18)
InChIKeyTUTSDONSDVUVJU-UHFFFAOYSA-N
XLogP2.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 126455423) is 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2nc(-c3ccc(Cl)cc3)c(Br)c21.
What is the InChIKey of 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is TUTSDONSDVUVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O/c13-9-10(7-1-3-8(14)4-2-7)16-17-6-5-15-12(18)11(9)17/h1-4H,5-6H2,(H,15,18).
What are the key properties of 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 326.58 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 126455423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).