ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate

C21H24N4O3 — CID 11047142

IUPACethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOCCNc1c(C(=O)OCC)cnc2c1cnn2/C=C/c1ccccc1
InChIInChI=1S/C21H24N4O3/c1-3-27-13-11-22-19-17-15-24-25(12-10-16-8-6-5-7-9-16)20(17)23-14-18(19)21(26)28-4-2/h5-10,12,14-15H,3-4,11,13H2,1-2H3,(H,22,23)/b12-10+
InChIKeyUOSIOJZPDJHMAH-ZRDIBKRKSA-N
MW380.45 g/mol
LogP3.68
Rot. Bonds9

About ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11047142) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11047142
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nameethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOCCNc1c(C(=O)OCC)cnc2c1cnn2/C=C/c1ccccc1
InChIInChI=1S/C21H24N4O3/c1-3-27-13-11-22-19-17-15-24-25(12-10-16-8-6-5-7-9-16)20(17)23-14-18(19)21(26)28-4-2/h5-10,12,14-15H,3-4,11,13H2,1-2H3,(H,22,23)/b12-10+
InChIKeyUOSIOJZPDJHMAH-ZRDIBKRKSA-N
XLogP3.68
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 11047142) is ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOCCNc1c(C(=O)OCC)cnc2c1cnn2/C=C/c1ccccc1.
What is the InChIKey of ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is UOSIOJZPDJHMAH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-27-13-11-22-19-17-15-24-25(12-10-16-8-6-5-7-9-16)20(17)23-14-18(19)21(26)28-4-2/h5-10,12,14-15H,3-4,11,13H2,1-2H3,(H,22,23)/b12-10+.
What are the key properties of ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxyethylamino)-1-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11047142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).