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

C26H26Cl2N4O2 — CID 11691773

IUPACpropan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(Cl)cc1
InChIInChI=1S/C26H26Cl2N4O2/c1-17(2)34-26(33)22-14-30-25-21(24(22)29-13-12-18-8-10-20(27)11-9-18)15-31-32(25)16-23(28)19-6-4-3-5-7-19/h3-11,14-15,17,23H,12-13,16H2,1-2H3,(H,29,30)
InChIKeyXHZPZEQUPBCDRQ-UHFFFAOYSA-N
MW497.43 g/mol
LogP6.28
Rot. Bonds9

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

propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11691773) has the molecular formula C26H26Cl2N4O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11691773
Molecular FormulaC26H26Cl2N4O2
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC Namepropan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(Cl)cc1
InChIInChI=1S/C26H26Cl2N4O2/c1-17(2)34-26(33)22-14-30-25-21(24(22)29-13-12-18-8-10-20(27)11-9-18)15-31-32(25)16-23(28)19-6-4-3-5-7-19/h3-11,14-15,17,23H,12-13,16H2,1-2H3,(H,29,30)
InChIKeyXHZPZEQUPBCDRQ-UHFFFAOYSA-N
XLogP6.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 56.28
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 propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 11691773) is propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is XHZPZEQUPBCDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2/c1-17(2)34-26(33)22-14-30-25-21(24(22)29-13-12-18-8-10-20(27)11-9-18)15-31-32(25)16-23(28)19-6-4-3-5-7-19/h3-11,14-15,17,23H,12-13,16H2,1-2H3,(H,29,30).
What are the key properties of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 497.43 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11691773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).