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

C25H24Cl2N4O2 — CID 11525912

IUPACethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2N4O2/c1-2-33-25(32)21-14-29-24-20(23(21)28-13-12-17-8-10-19(26)11-9-17)15-30-31(24)16-22(27)18-6-4-3-5-7-18/h3-11,14-15,22H,2,12-13,16H2,1H3,(H,28,29)
InChIKeyWGCPVOVIIPOPSY-UHFFFAOYSA-N
MW483.40 g/mol
LogP5.90
Rot. Bonds9

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

ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11525912) has the molecular formula C25H24Cl2N4O2 and a molecular weight of 483.40 g/mol. Its IUPAC name is ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11525912
Molecular FormulaC25H24Cl2N4O2
Molecular Weight483.40 g/mol
Exact Mass482.13
IUPAC Nameethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2N4O2/c1-2-33-25(32)21-14-29-24-20(23(21)28-13-12-17-8-10-19(26)11-9-17)15-30-31(24)16-22(27)18-6-4-3-5-7-18/h3-11,14-15,22H,2,12-13,16H2,1H3,(H,28,29)
InChIKeyWGCPVOVIIPOPSY-UHFFFAOYSA-N
XLogP5.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 11525912) is ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is WGCPVOVIIPOPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2/c1-2-33-25(32)21-14-29-24-20(23(21)28-13-12-17-8-10-19(26)11-9-17)15-30-31(24)16-22(27)18-6-4-3-5-7-18/h3-11,14-15,22H,2,12-13,16H2,1H3,(H,28,29).
What are the key properties of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 483.40 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11525912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).