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

C21H18FN3O2 — CID 17067629

IUPAC2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1cccc(Cc2c(C)[nH]c3[nH]n(-c4ccc(F)cc4)c(=O)c3c2=O)c1
InChIInChI=1S/C21H18FN3O2/c1-12-4-3-5-14(10-12)11-17-13(2)23-20-18(19(17)26)21(27)25(24-20)16-8-6-15(22)7-9-16/h3-10H,11H2,1-2H3,(H2,23,24,26)
InChIKeyCBBYUVNMKLEPKG-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.35
Rot. Bonds3

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

2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 17067629) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID17067629
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1cccc(Cc2c(C)[nH]c3[nH]n(-c4ccc(F)cc4)c(=O)c3c2=O)c1
InChIInChI=1S/C21H18FN3O2/c1-12-4-3-5-14(10-12)11-17-13(2)23-20-18(19(17)26)21(27)25(24-20)16-8-6-15(22)7-9-16/h3-10H,11H2,1-2H3,(H2,23,24,26)
InChIKeyCBBYUVNMKLEPKG-UHFFFAOYSA-N
XLogP3.35
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (CID 17067629) is 2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is Cc1cccc(Cc2c(C)[nH]c3[nH]n(-c4ccc(F)cc4)c(=O)c3c2=O)c1.
What is the InChIKey of 2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is CBBYUVNMKLEPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-12-4-3-5-14(10-12)11-17-13(2)23-20-18(19(17)26)21(27)25(24-20)16-8-6-15(22)7-9-16/h3-10H,11H2,1-2H3,(H2,23,24,26).
What are the key properties of 2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 363.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methyl-5-[(3-methylphenyl)methyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 17067629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).