[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C26H26N4O3 — CID 46687640

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2cnc3c(cnn3C(C)C)c2)c2ccccc2)c1
InChIInChI=1S/C26H26N4O3/c1-16(2)30-24-20(15-28-30)13-21(14-27-24)26(32)33-23(19-8-6-5-7-9-19)25(31)29-22-12-17(3)10-11-18(22)4/h5-16,23H,1-4H3,(H,29,31)
InChIKeyLUWFVVWIDNIQIB-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.17
Rot. Bonds6

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 46687640) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID46687640
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2cnc3c(cnn3C(C)C)c2)c2ccccc2)c1
InChIInChI=1S/C26H26N4O3/c1-16(2)30-24-20(15-28-30)13-21(14-27-24)26(32)33-23(19-8-6-5-7-9-19)25(31)29-22-12-17(3)10-11-18(22)4/h5-16,23H,1-4H3,(H,29,31)
InChIKeyLUWFVVWIDNIQIB-UHFFFAOYSA-N
XLogP5.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 42932709
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2497329
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9064849
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510726
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321502

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 46687640) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is Cc1ccc(C)c(NC(=O)C(OC(=O)c2cnc3c(cnn3C(C)C)c2)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is LUWFVVWIDNIQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-16(2)30-24-20(15-28-30)13-21(14-27-24)26(32)33-23(19-8-6-5-7-9-19)25(31)29-22-12-17(3)10-11-18(22)4/h5-16,23H,1-4H3,(H,29,31).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 46687640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).