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

C26H27ClN4O3 — CID 11049087

IUPACethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)COc2ccccc2)c1NCCc1ccccc1
InChIInChI=1S/C26H27ClN4O3/c1-2-33-26(32)23-15-29-25-22(24(23)28-14-13-19-9-5-3-6-10-19)16-30-31(25)17-20(27)18-34-21-11-7-4-8-12-21/h3-12,15-16,20H,2,13-14,17-18H2,1H3,(H,28,29)
InChIKeySPCMPXJUKGCALR-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.95
Rot. Bonds11

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

ethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11049087) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is ethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11049087
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Nameethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)COc2ccccc2)c1NCCc1ccccc1
InChIInChI=1S/C26H27ClN4O3/c1-2-33-26(32)23-15-29-25-22(24(23)28-14-13-19-9-5-3-6-10-19)16-30-31(25)17-20(27)18-34-21-11-7-4-8-12-21/h3-12,15-16,20H,2,13-14,17-18H2,1H3,(H,28,29)
InChIKeySPCMPXJUKGCALR-UHFFFAOYSA-N
XLogP4.95
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.95
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-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 11049087) is ethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2CC(Cl)COc2ccccc2)c1NCCc1ccccc1.
What is the InChIKey of ethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is SPCMPXJUKGCALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-2-33-26(32)23-15-29-25-22(24(23)28-14-13-19-9-5-3-6-10-19)16-30-31(25)17-20(27)18-34-21-11-7-4-8-12-21/h3-12,15-16,20H,2,13-14,17-18H2,1H3,(H,28,29).
What are the key properties of ethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 478.98 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-3-phenoxypropyl)-4-(2-phenylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11049087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).