(5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one

C13H11F3N4O2 — CID 67962978

IUPAC(5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESN[C@H]1Cc2cn(-c3ccccc3C(F)(F)F)nc2N(O)C1=O
InChIInChI=1S/C13H11F3N4O2/c14-13(15,16)8-3-1-2-4-10(8)19-6-7-5-9(17)12(21)20(22)11(7)18-19/h1-4,6,9,22H,5,17H2/t9-/m0/s1
InChIKeyDIOXJIHGGZCWPB-VIFPVBQESA-N
MW312.25 g/mol
LogP1.50
Rot. Bonds1

About (5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one

(5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 67962978) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is (5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
PubChem CID67962978
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Name(5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESN[C@H]1Cc2cn(-c3ccccc3C(F)(F)F)nc2N(O)C1=O
InChIInChI=1S/C13H11F3N4O2/c14-13(15,16)8-3-1-2-4-10(8)19-6-7-5-9(17)12(21)20(22)11(7)18-19/h1-4,6,9,22H,5,17H2/t9-/m0/s1
InChIKeyDIOXJIHGGZCWPB-VIFPVBQESA-N
XLogP1.50
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one (CID 67962978) is (5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one is N[C@H]1Cc2cn(-c3ccccc3C(F)(F)F)nc2N(O)C1=O.
What is the InChIKey of (5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is DIOXJIHGGZCWPB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11F3N4O2/c14-13(15,16)8-3-1-2-4-10(8)19-6-7-5-9(17)12(21)20(22)11(7)18-19/h1-4,6,9,22H,5,17H2/t9-/m0/s1.
What are the key properties of (5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
(5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 312.25 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-7-hydroxy-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 67962978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).