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

C24H23ClN4O2 — CID 10094488

IUPACethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIInChI=1S/C24H23ClN4O2/c1-2-31-24(30)20-14-27-23-19(22(20)26-13-17-9-5-3-6-10-17)15-28-29(23)16-21(25)18-11-7-4-8-12-18/h3-12,14-15,21H,2,13,16H2,1H3,(H,26,27)
InChIKeyJCURUTCUWDBWQW-UHFFFAOYSA-N
MW434.93 g/mol
LogP5.20
Rot. Bonds8

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

ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 10094488) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID10094488
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Nameethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIInChI=1S/C24H23ClN4O2/c1-2-31-24(30)20-14-27-23-19(22(20)26-13-17-9-5-3-6-10-17)15-28-29(23)16-21(25)18-11-7-4-8-12-18/h3-12,14-15,21H,2,13,16H2,1H3,(H,26,27)
InChIKeyJCURUTCUWDBWQW-UHFFFAOYSA-N
XLogP5.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.20
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 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 10094488) is ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1.
What is the InChIKey of ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is JCURUTCUWDBWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-2-31-24(30)20-14-27-23-19(22(20)26-13-17-9-5-3-6-10-17)15-28-29(23)16-21(25)18-11-7-4-8-12-18/h3-12,14-15,21H,2,13,16H2,1H3,(H,26,27).
What are the key properties of ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 434.93 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 10094488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).