[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate

C21H24N4O4 — CID 55553169

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2cc(C)nc3c2c(C)nn3C)cc1
InChIInChI=1S/C21H24N4O4/c1-6-28-16-9-7-15(8-10-16)23-20(26)14(4)29-21(27)17-11-12(2)22-19-18(17)13(3)24-25(19)5/h7-11,14H,6H2,1-5H3,(H,23,26)
InChIKeyVHWSZXCAFXDELS-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.17
Rot. Bonds6

About [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 55553169) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID55553169
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2cc(C)nc3c2c(C)nn3C)cc1
InChIInChI=1S/C21H24N4O4/c1-6-28-16-9-7-15(8-10-16)23-20(26)14(4)29-21(27)17-11-12(2)22-19-18(17)13(3)24-25(19)5/h7-11,14H,6H2,1-5H3,(H,23,26)
InChIKeyVHWSZXCAFXDELS-UHFFFAOYSA-N
XLogP3.17
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 55553622
1,3,6-trimethyl-N-[4-(2-methylpropanoylamino)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 31864419
butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate
CID 16609341
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000063
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 55417484
1,3,6-trimethyl-N-(4-propylphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 24627619
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46624208
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509320
N-(4-ethoxyphenyl)-1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823208
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062676
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18289394
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509396

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 55553169) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is CCOc1ccc(NC(=O)C(C)OC(=O)c2cc(C)nc3c2c(C)nn3C)cc1.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is VHWSZXCAFXDELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-6-28-16-9-7-15(8-10-16)23-20(26)14(4)29-21(27)17-11-12(2)22-19-18(17)13(3)24-25(19)5/h7-11,14H,6H2,1-5H3,(H,23,26).
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55553169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).