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

C25H25ClN4O2 — CID 10275609

IUPACethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIInChI=1S/C25H25ClN4O2/c1-2-32-25(31)21-15-28-24-20(23(21)27-14-13-18-9-5-3-6-10-18)16-29-30(24)17-22(26)19-11-7-4-8-12-19/h3-12,15-16,22H,2,13-14,17H2,1H3,(H,27,28)
InChIKeyHIQBGSUBPJSVCZ-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.24
Rot. Bonds9

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

ethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 10275609) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is ethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID10275609
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Nameethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIInChI=1S/C25H25ClN4O2/c1-2-32-25(31)21-15-28-24-20(23(21)27-14-13-18-9-5-3-6-10-18)16-29-30(24)17-22(26)19-11-7-4-8-12-19/h3-12,15-16,22H,2,13-14,17H2,1H3,(H,27,28)
InChIKeyHIQBGSUBPJSVCZ-UHFFFAOYSA-N
XLogP5.24
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.24
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-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 10275609) is ethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1.
What is the InChIKey of ethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is HIQBGSUBPJSVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-2-32-25(31)21-15-28-24-20(23(21)27-14-13-18-9-5-3-6-10-18)16-29-30(24)17-22(26)19-11-7-4-8-12-19/h3-12,15-16,22H,2,13-14,17H2,1H3,(H,27,28).
What are the key properties of ethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-(2-chloro-2-phenylethyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 5.24, 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-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 10275609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).