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

C16H11BrClN5O — CID 59723259

IUPAC2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4ccc(Br)cc4Cl)n3)cc21
InChIInChI=1S/C16H11BrClN5O/c17-9-1-2-10(11(18)7-9)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)
InChIKeyGHHHFEPIQUNGAX-UHFFFAOYSA-N
MW404.66 g/mol
LogP3.17
Rot. Bonds2

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

2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59723259) has the molecular formula C16H11BrClN5O and a molecular weight of 404.66 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59723259
Molecular FormulaC16H11BrClN5O
Molecular Weight404.66 g/mol
Exact Mass402.98
IUPAC Name2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4ccc(Br)cc4Cl)n3)cc21
InChIInChI=1S/C16H11BrClN5O/c17-9-1-2-10(11(18)7-9)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)
InChIKeyGHHHFEPIQUNGAX-UHFFFAOYSA-N
XLogP3.17
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.66
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59723259) is 2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2nc(-c3ccnc(-c4ccc(Br)cc4Cl)n3)cc21.
What is the InChIKey of 2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is GHHHFEPIQUNGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN5O/c17-9-1-2-10(11(18)7-9)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-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 404.66 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-chlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59723259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).