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

C25H25ClN4O3 — CID 11719640

IUPACmethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1
InChIInChI=1S/C25H25ClN4O3/c1-32-19-10-8-17(9-11-19)12-13-27-23-20-15-29-30(16-22(26)18-6-4-3-5-7-18)24(20)28-14-21(23)25(31)33-2/h3-11,14-15,22H,12-13,16H2,1-2H3,(H,27,28)
InChIKeyIAZBIUQSFXFAEW-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.86
Rot. Bonds9

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

methyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11719640) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is methyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11719640
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Namemethyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1
InChIInChI=1S/C25H25ClN4O3/c1-32-19-10-8-17(9-11-19)12-13-27-23-20-15-29-30(16-22(26)18-6-4-3-5-7-18)24(20)28-14-21(23)25(31)33-2/h3-11,14-15,22H,12-13,16H2,1-2H3,(H,27,28)
InChIKeyIAZBIUQSFXFAEW-UHFFFAOYSA-N
XLogP4.86
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.86
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 methyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 11719640) is methyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1.
What is the InChIKey of methyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is IAZBIUQSFXFAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-32-19-10-8-17(9-11-19)12-13-27-23-20-15-29-30(16-22(26)18-6-4-3-5-7-18)24(20)28-14-21(23)25(31)33-2/h3-11,14-15,22H,12-13,16H2,1-2H3,(H,27,28).
What are the key properties of methyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
methyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 464.95 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11719640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).