2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C16H11BrFN5O — CID 59723356

IUPAC2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4cc(F)ccc4Br)n3)cc21
InChIInChI=1S/C16H11BrFN5O/c17-11-2-1-9(18)7-10(11)15-19-4-3-12(21-15)13-8-14-16(24)20-5-6-23(14)22-13/h1-4,7-8H,5-6H2,(H,20,24)
InChIKeyJSBBZVWRGHDYOF-UHFFFAOYSA-N
MW388.20 g/mol
LogP2.65
Rot. Bonds2

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

2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59723356) has the molecular formula C16H11BrFN5O and a molecular weight of 388.20 g/mol. Its IUPAC name is 2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59723356
Molecular FormulaC16H11BrFN5O
Molecular Weight388.20 g/mol
Exact Mass387.01
IUPAC Name2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4cc(F)ccc4Br)n3)cc21
InChIInChI=1S/C16H11BrFN5O/c17-11-2-1-9(18)7-10(11)15-19-4-3-12(21-15)13-8-14-16(24)20-5-6-23(14)22-13/h1-4,7-8H,5-6H2,(H,20,24)
InChIKeyJSBBZVWRGHDYOF-UHFFFAOYSA-N
XLogP2.65
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59723356) is 2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2nc(-c3ccnc(-c4cc(F)ccc4Br)n3)cc21.
What is the InChIKey of 2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is JSBBZVWRGHDYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN5O/c17-11-2-1-9(18)7-10(11)15-19-4-3-12(21-15)13-8-14-16(24)20-5-6-23(14)22-13/h1-4,7-8H,5-6H2,(H,20,24).
What are the key properties of 2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 388.20 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59723356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).