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

C14H16N4O3 — CID 67962966

IUPAC(5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1ccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)cc1
InChIInChI=1S/C14H16N4O3/c1-21-11-4-2-9(3-5-11)7-17-8-10-6-12(15)14(19)18(20)13(10)16-17/h2-5,8,12,20H,6-7,15H2,1H3/t12-/m0/s1
InChIKeyVSSXCWYUSWZPDC-LBPRGKRZSA-N
MW288.31 g/mol
LogP0.55
Rot. Bonds3

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

(5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 67962966) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
PubChem CID67962966
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1ccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)cc1
InChIInChI=1S/C14H16N4O3/c1-21-11-4-2-9(3-5-11)7-17-8-10-6-12(15)14(19)18(20)13(10)16-17/h2-5,8,12,20H,6-7,15H2,1H3/t12-/m0/s1
InChIKeyVSSXCWYUSWZPDC-LBPRGKRZSA-N
XLogP0.55
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one (CID 67962966) is (5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one is COc1ccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)cc1.
What is the InChIKey of (5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is VSSXCWYUSWZPDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-21-11-4-2-9(3-5-11)7-17-8-10-6-12(15)14(19)18(20)13(10)16-17/h2-5,8,12,20H,6-7,15H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
(5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 288.31 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-7-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 67962966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).