6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

C21H19N3O2 — CID 6464097

IUPAC6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1ccc(Cc2c(C)[nH]c3[nH]n(-c4ccccc4)c(=O)c3c2=O)cc1
InChIInChI=1S/C21H19N3O2/c1-13-8-10-15(11-9-13)12-17-14(2)22-20-18(19(17)25)21(26)24(23-20)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H2,22,23,25)
InChIKeyIXOLHYYIZVFMFM-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.21
Rot. Bonds3

About 6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 6464097) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID6464097
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1ccc(Cc2c(C)[nH]c3[nH]n(-c4ccccc4)c(=O)c3c2=O)cc1
InChIInChI=1S/C21H19N3O2/c1-13-8-10-15(11-9-13)12-17-14(2)22-20-18(19(17)25)21(26)24(23-20)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H2,22,23,25)
InChIKeyIXOLHYYIZVFMFM-UHFFFAOYSA-N
XLogP3.21
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-phenyl-5-[(4-propan-2-ylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 7339999
5-butyl-6-methyl-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 6463277
2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 17067629
5,6-dimethyl-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 3162805
4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 69343421
5-chloro-2-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 17355008
5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one
CID 91083231
N-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzamide
CID 177374356
4-[(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 134909987
2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 7694290
5-methyl-2-phenyl-1H-pyrazolo[4,3-c]quinoline-3,4-dione
CID 10851116
4-[(4-methylphenyl)methyl]-3-phenyl-2H-1,2-oxazol-5-one
CID 13199481

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (CID 6464097) is 6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is Cc1ccc(Cc2c(C)[nH]c3[nH]n(-c4ccccc4)c(=O)c3c2=O)cc1.
What is the InChIKey of 6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is IXOLHYYIZVFMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-13-8-10-15(11-9-13)12-17-14(2)22-20-18(19(17)25)21(26)24(23-20)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H2,22,23,25).
What are the key properties of 6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 345.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(4-methylphenyl)methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 6464097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).