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

C26H27ClN4O3 — CID 11684389

IUPACethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1
InChIInChI=1S/C26H27ClN4O3/c1-3-34-26(32)22-15-29-25-21(16-30-31(25)17-23(27)19-7-5-4-6-8-19)24(22)28-14-13-18-9-11-20(33-2)12-10-18/h4-12,15-16,23H,3,13-14,17H2,1-2H3,(H,28,29)
InChIKeyNCFMXHDEOVEFEX-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.25
Rot. Bonds10

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

ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11684389) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11684389
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Nameethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1
InChIInChI=1S/C26H27ClN4O3/c1-3-34-26(32)22-15-29-25-21(16-30-31(25)17-23(27)19-7-5-4-6-8-19)24(22)28-14-13-18-9-11-20(33-2)12-10-18/h4-12,15-16,23H,3,13-14,17H2,1-2H3,(H,28,29)
InChIKeyNCFMXHDEOVEFEX-UHFFFAOYSA-N
XLogP5.25
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.25
H-Bond Donors ≤ 51
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-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 11684389) is ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1.
What is the InChIKey of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is NCFMXHDEOVEFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-3-34-26(32)22-15-29-25-21(16-30-31(25)17-23(27)19-7-5-4-6-8-19)24(22)28-14-13-18-9-11-20(33-2)12-10-18/h4-12,15-16,23H,3,13-14,17H2,1-2H3,(H,28,29).
What are the key properties of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 478.98 g/mol, XLogP of 5.25, 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-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11684389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).