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

C21H25ClN4O3 — CID 10002003

IUPACethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOCCNc1c(C(=O)OCC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C21H25ClN4O3/c1-3-28-11-10-23-19-16-13-25-26(14-18(22)15-8-6-5-7-9-15)20(16)24-12-17(19)21(27)29-4-2/h5-9,12-13,18H,3-4,10-11,14H2,1-2H3,(H,23,24)
InChIKeyQEYGZICPOWNCFL-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.04
Rot. Bonds10

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

ethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 10002003) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is ethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID10002003
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Nameethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOCCNc1c(C(=O)OCC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C21H25ClN4O3/c1-3-28-11-10-23-19-16-13-25-26(14-18(22)15-8-6-5-7-9-15)20(16)24-12-17(19)21(27)29-4-2/h5-9,12-13,18H,3-4,10-11,14H2,1-2H3,(H,23,24)
InChIKeyQEYGZICPOWNCFL-UHFFFAOYSA-N
XLogP4.04
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 10002003) is ethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOCCNc1c(C(=O)OCC)cnc2c1cnn2CC(Cl)c1ccccc1.
What is the InChIKey of ethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is QEYGZICPOWNCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-3-28-11-10-23-19-16-13-25-26(14-18(22)15-8-6-5-7-9-15)20(16)24-12-17(19)21(27)29-4-2/h5-9,12-13,18H,3-4,10-11,14H2,1-2H3,(H,23,24).
What are the key properties of ethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 416.91 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-2-phenylethyl)-4-(2-ethoxyethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 10002003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).