7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C19H16BrFN4O — CID 91888423

IUPAC7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCC(NCc2cccc(Br)c2)n2nc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C19H16BrFN4O/c20-14-3-1-2-12(8-14)10-22-18-11-23-19(26)17-9-16(24-25(17)18)13-4-6-15(21)7-5-13/h1-9,18,22H,10-11H2,(H,23,26)
InChIKeyLNYUFXCFMZUCKA-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.48
Rot. Bonds4

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

7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 91888423) has the molecular formula C19H16BrFN4O and a molecular weight of 415.27 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID91888423
Molecular FormulaC19H16BrFN4O
Molecular Weight415.27 g/mol
Exact Mass414.05
IUPAC Name7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCC(NCc2cccc(Br)c2)n2nc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C19H16BrFN4O/c20-14-3-1-2-12(8-14)10-22-18-11-23-19(26)17-9-16(24-25(17)18)13-4-6-15(21)7-5-13/h1-9,18,22H,10-11H2,(H,23,26)
InChIKeyLNYUFXCFMZUCKA-UHFFFAOYSA-N
XLogP3.48
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 91888423) is 7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCC(NCc2cccc(Br)c2)n2nc(-c3ccc(F)cc3)cc21.
What is the InChIKey of 7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is LNYUFXCFMZUCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O/c20-14-3-1-2-12(8-14)10-22-18-11-23-19(26)17-9-16(24-25(17)18)13-4-6-15(21)7-5-13/h1-9,18,22H,10-11H2,(H,23,26).
What are the key properties of 7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 415.27 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 91888423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).