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

C15H15F3N4O2 — CID 67963017

IUPAC(5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESCn1nc2c(c1Cc1cccc(C(F)(F)F)c1)C[C@H](N)C(=O)N2O
InChIInChI=1S/C15H15F3N4O2/c1-21-12(6-8-3-2-4-9(5-8)15(16,17)18)10-7-11(19)14(23)22(24)13(10)20-21/h2-5,11,24H,6-7,19H2,1H3/t11-/m0/s1
InChIKeyIRCQPDYFDQXSQK-NSHDSACASA-N
MW340.31 g/mol
LogP1.64
Rot. Bonds2

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

(5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 67963017) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is (5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
PubChem CID67963017
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name(5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESCn1nc2c(c1Cc1cccc(C(F)(F)F)c1)C[C@H](N)C(=O)N2O
InChIInChI=1S/C15H15F3N4O2/c1-21-12(6-8-3-2-4-9(5-8)15(16,17)18)10-7-11(19)14(23)22(24)13(10)20-21/h2-5,11,24H,6-7,19H2,1H3/t11-/m0/s1
InChIKeyIRCQPDYFDQXSQK-NSHDSACASA-N
XLogP1.64
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.64
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-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one (CID 67963017) is (5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one is Cn1nc2c(c1Cc1cccc(C(F)(F)F)c1)C[C@H](N)C(=O)N2O.
What is the InChIKey of (5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is IRCQPDYFDQXSQK-NSHDSACASA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-21-12(6-8-3-2-4-9(5-8)15(16,17)18)10-7-11(19)14(23)22(24)13(10)20-21/h2-5,11,24H,6-7,19H2,1H3/t11-/m0/s1.
What are the key properties of (5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one?
(5S)-5-amino-7-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 340.31 g/mol, XLogP of 1.64, 2 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-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 67963017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).