2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one

C21H18FN3O — CID 53083435

IUPAC2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(-n2c(=O)c3cccnc3n2Cc2ccc(F)cc2)cc1C
InChIInChI=1S/C21H18FN3O/c1-14-5-10-18(12-15(14)2)25-21(26)19-4-3-11-23-20(19)24(25)13-16-6-8-17(22)9-7-16/h3-12H,13H2,1-2H3
InChIKeyXOMJEBLTKHJYNY-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.99
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one

2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one (PubChem CID 53083435) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one
PubChem CID53083435
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(-n2c(=O)c3cccnc3n2Cc2ccc(F)cc2)cc1C
InChIInChI=1S/C21H18FN3O/c1-14-5-10-18(12-15(14)2)25-21(26)19-4-3-11-23-20(19)24(25)13-16-6-8-17(22)9-7-16/h3-12H,13H2,1-2H3
InChIKeyXOMJEBLTKHJYNY-UHFFFAOYSA-N
XLogP3.99
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide
CID 22424468
2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-ethylphenyl)acetamide
CID 20937816
N-(2,5-difluorophenyl)-2-[2-(4-methylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 20937795
1-[(4-fluorophenyl)methyl]-3-methyl-2-methyliminopyrido[2,3-d]pyrimidin-4-one
CID 13425139
N-(2,5-dimethylphenyl)-2-[2-(4-methylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083271
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile
CID 126457146
N-[(4-chlorophenyl)methyl]-2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083444
1-(3,4-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846861
N-(4-bromo-2-fluorophenyl)-2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53007362
[1-[(3,4-dimethylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66414898
N-(2-chloro-3-methylphenyl)-2-[2-(4-methylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083280
2-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrido[2,3-d]pyrimidin-4-one
CID 13425127

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one (CID 53083435) is 2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one is Cc1ccc(-n2c(=O)c3cccnc3n2Cc2ccc(F)cc2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is XOMJEBLTKHJYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-14-5-10-18(12-15(14)2)25-21(26)19-4-3-11-23-20(19)24(25)13-16-6-8-17(22)9-7-16/h3-12H,13H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one?
2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 347.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 53083435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).