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

C25H26N4O2 — CID 22424468

IUPAC2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide
SMILESCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)NCCCc2ccccc2)cc1C
InChIInChI=1S/C25H26N4O2/c1-18-12-13-21(16-19(18)2)29-25(31)22-11-7-15-27-24(22)28(29)17-23(30)26-14-6-10-20-8-4-3-5-9-20/h3-5,7-9,11-13,15-16H,6,10,14,17H2,1-2H3,(H,26,30)
InChIKeyZVSNSVKDNQOAJP-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.55
Rot. Bonds7

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

2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 22424468) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide
PubChem CID22424468
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide
SMILESCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)NCCCc2ccccc2)cc1C
InChIInChI=1S/C25H26N4O2/c1-18-12-13-21(16-19(18)2)29-25(31)22-11-7-15-27-24(22)28(29)17-23(30)26-14-6-10-20-8-4-3-5-9-20/h3-5,7-9,11-13,15-16H,6,10,14,17H2,1-2H3,(H,26,30)
InChIKeyZVSNSVKDNQOAJP-UHFFFAOYSA-N
XLogP3.55
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95072007
2-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-one
CID 53083435
N-[(4-chlorophenyl)methyl]-2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083444
N-(2,4-dimethylphenyl)-2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083337
2-(4-benzyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)-N-(3-phenylpropyl)acetamide
CID 53001131
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
N-(3-acetylphenyl)-2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083463
2-(5,6-dimethylbenzimidazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 32514079
2-(4-methyl-6-oxopyrimidin-1-yl)-N-(3-phenylpropyl)acetamide
CID 121064050

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide (CID 22424468) is 2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide is Cc1ccc(-n2c(=O)c3cccnc3n2CC(=O)NCCCc2ccccc2)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is ZVSNSVKDNQOAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-12-13-21(16-19(18)2)29-25(31)22-11-7-15-27-24(22)28(29)17-23(30)26-14-6-10-20-8-4-3-5-9-20/h3-5,7-9,11-13,15-16H,6,10,14,17H2,1-2H3,(H,26,30).
What are the key properties of 2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide?
2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 414.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 22424468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).