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

C21H23ClN4O3 — CID 11825841

IUPACethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIInChI=1S/C21H23ClN4O3/c1-2-29-21(27)17-12-23-20-16(19(17)25-8-10-28-11-9-25)13-24-26(20)14-18(22)15-6-4-3-5-7-15/h3-7,12-13,18H,2,8-11,14H2,1H3
InChIKeyVHCHHBWRTJDFKN-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.42
Rot. Bonds6

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

ethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11825841) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11825841
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Nameethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIInChI=1S/C21H23ClN4O3/c1-2-29-21(27)17-12-23-20-16(19(17)25-8-10-28-11-9-25)13-24-26(20)14-18(22)15-6-4-3-5-7-15/h3-7,12-13,18H,2,8-11,14H2,1H3
InChIKeyVHCHHBWRTJDFKN-UHFFFAOYSA-N
XLogP3.42
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 11825841) is ethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1.
What is the InChIKey of ethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is VHCHHBWRTJDFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-2-29-21(27)17-12-23-20-16(19(17)25-8-10-28-11-9-25)13-24-26(20)14-18(22)15-6-4-3-5-7-15/h3-7,12-13,18H,2,8-11,14H2,1H3.
What are the key properties of ethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11825841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).