(5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one

C14H16N4O2 — CID 71059324

IUPAC(5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESCn1nc(Cc2ccccc2)c2c1N(O)C(=O)[C@@H](N)C2
InChIInChI=1S/C14H16N4O2/c1-17-13-10(8-11(15)14(19)18(13)20)12(16-17)7-9-5-3-2-4-6-9/h2-6,11,20H,7-8,15H2,1H3/t11-/m0/s1
InChIKeyABBLRYAESUTTSD-NSHDSACASA-N
MW272.31 g/mol
LogP0.62
Rot. Bonds2

About (5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one

(5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 71059324) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
PubChem CID71059324
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESCn1nc(Cc2ccccc2)c2c1N(O)C(=O)[C@@H](N)C2
InChIInChI=1S/C14H16N4O2/c1-17-13-10(8-11(15)14(19)18(13)20)12(16-17)7-9-5-3-2-4-6-9/h2-6,11,20H,7-8,15H2,1H3/t11-/m0/s1
InChIKeyABBLRYAESUTTSD-NSHDSACASA-N
XLogP0.62
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.62
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-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one (CID 71059324) is (5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one is Cn1nc(Cc2ccccc2)c2c1N(O)C(=O)[C@@H](N)C2.
What is the InChIKey of (5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is ABBLRYAESUTTSD-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O2/c1-17-13-10(8-11(15)14(19)18(13)20)12(16-17)7-9-5-3-2-4-6-9/h2-6,11,20H,7-8,15H2,1H3/t11-/m0/s1.
What are the key properties of (5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
(5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 272.31 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 71059324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).