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

C23H21ClN4O2 — CID 10002252

IUPACethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1Nc1ccccc1
InChIInChI=1S/C23H21ClN4O2/c1-2-30-23(29)19-13-25-22-18(21(19)27-17-11-7-4-8-12-17)14-26-28(22)15-20(24)16-9-5-3-6-10-16/h3-14,20H,2,15H2,1H3,(H,25,27)
InChIKeyRIMNISJAMVSUJF-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.33
Rot. Bonds7

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

ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 10002252) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID10002252
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Nameethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1Nc1ccccc1
InChIInChI=1S/C23H21ClN4O2/c1-2-30-23(29)19-13-25-22-18(21(19)27-17-11-7-4-8-12-17)14-26-28(22)15-20(24)16-9-5-3-6-10-16/h3-14,20H,2,15H2,1H3,(H,25,27)
InChIKeyRIMNISJAMVSUJF-UHFFFAOYSA-N
XLogP5.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 10002252) is ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1Nc1ccccc1.
What is the InChIKey of ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is RIMNISJAMVSUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-2-30-23(29)19-13-25-22-18(21(19)27-17-11-7-4-8-12-17)14-26-28(22)15-20(24)16-9-5-3-6-10-16/h3-14,20H,2,15H2,1H3,(H,25,27).
What are the key properties of ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 420.90 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-anilino-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 10002252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).