2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C23H22N4O2S — CID 53083403

IUPAC2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C23H22N4O2S/c1-3-16-9-11-18(12-10-16)27-23(29)20-8-5-13-24-22(20)26(27)15-21(28)25-17-6-4-7-19(14-17)30-2/h4-14H,3,15H2,1-2H3,(H,25,28)
InChIKeyQARRMFLCCYQLMU-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.11
Rot. Bonds6

About 2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53083403) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53083403
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C23H22N4O2S/c1-3-16-9-11-18(12-10-16)27-23(29)20-8-5-13-24-22(20)26(27)15-21(28)25-17-6-4-7-19(14-17)30-2/h4-14H,3,15H2,1-2H3,(H,25,28)
InChIKeyQARRMFLCCYQLMU-UHFFFAOYSA-N
XLogP4.11
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-ethylphenyl)acetamide
CID 20937816
N-(3-acetylphenyl)-2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083463
N-(4-bromo-2-fluorophenyl)-2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53007362
N-[(4-chlorophenyl)methyl]-2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083444
N-(2,5-difluorophenyl)-2-[2-(4-methylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 20937795
N-(2,4-dimethylphenyl)-2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083337
N-(2-ethoxyphenyl)-2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083353
N-(2-chloro-3-methylphenyl)-2-[2-(4-methylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083280
methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate
CID 53007349
2-(2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidin-3-yl)-N-(3-ethylphenyl)acetamide
CID 25238617
2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95072007
2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53062713

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 53083403) is 2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2cccc(SC)c2)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is QARRMFLCCYQLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-3-16-9-11-18(12-10-16)27-23(29)20-8-5-13-24-22(20)26(27)15-21(28)25-17-6-4-7-19(14-17)30-2/h4-14H,3,15H2,1-2H3,(H,25,28).
What are the key properties of 2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 418.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53083403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).