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

C19H17BrN4O — CID 99741825

IUPAC(7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NC[C@@H](NCc2cccc(Br)c2)n2nc(-c3ccccc3)cc21
InChIInChI=1S/C19H17BrN4O/c20-15-8-4-5-13(9-15)11-21-18-12-22-19(25)17-10-16(23-24(17)18)14-6-2-1-3-7-14/h1-10,18,21H,11-12H2,(H,22,25)/t18-/m0/s1
InChIKeyOPGCUHYUSJSFPT-SFHVURJKSA-N
MW397.28 g/mol
LogP3.34
Rot. Bonds4

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

(7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 99741825) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is (7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID99741825
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name(7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NC[C@@H](NCc2cccc(Br)c2)n2nc(-c3ccccc3)cc21
InChIInChI=1S/C19H17BrN4O/c20-15-8-4-5-13(9-15)11-21-18-12-22-19(25)17-10-16(23-24(17)18)14-6-2-1-3-7-14/h1-10,18,21H,11-12H2,(H,22,25)/t18-/m0/s1
InChIKeyOPGCUHYUSJSFPT-SFHVURJKSA-N
XLogP3.34
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 99741825) is (7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NC[C@@H](NCc2cccc(Br)c2)n2nc(-c3ccccc3)cc21.
What is the InChIKey of (7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is OPGCUHYUSJSFPT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17BrN4O/c20-15-8-4-5-13(9-15)11-21-18-12-22-19(25)17-10-16(23-24(17)18)14-6-2-1-3-7-14/h1-10,18,21H,11-12H2,(H,22,25)/t18-/m0/s1.
What are the key properties of (7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
(7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 397.28 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 99741825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).