1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C23H22FN3O3 — CID 135986483

About 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135986483) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135986483
• Molecular Formula: C23H22FN3O3
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.16
• IUPAC Name: 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: COc1cc(C(=O)C2CC(=O)Nc3c2c(C)nn3-c2cc(C)cc(C)c2)ccc1F
• InChI: InChI=1S/C23H22FN3O3/c1-12-7-13(2)9-16(8-12)27-23-21(14(3)26-27)17(11-20(28)25-23)22(29)15-5-6-18(24)19(10-15)30-4/h5-10,17H,11H2,1-4H3,(H,25,28)
• InChIKey: AYONCWWKNXOXSV-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135986483) is 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cc(C(=O)C2CC(=O)Nc3c2c(C)nn3-c2cc(C)cc(C)c2)ccc1F.

What is the InChIKey of 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is AYONCWWKNXOXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-12-7-13(2)9-16(8-12)27-23-21(14(3)26-27)17(11-20(28)25-23)22(29)15-5-6-18(24)19(10-15)30-4/h5-10,17H,11H2,1-4H3,(H,25,28).

What are the key properties of 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 407.45 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135986483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).