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

C25H24Cl2N4O2 — CID 11562106

IUPACethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1Cl
InChIInChI=1S/C25H24Cl2N4O2/c1-2-33-25(32)20-14-29-24-19(23(20)28-13-12-18-10-6-7-11-21(18)26)15-30-31(24)16-22(27)17-8-4-3-5-9-17/h3-11,14-15,22H,2,12-13,16H2,1H3,(H,28,29)
InChIKeyGOWNIRTVZHTGTN-UHFFFAOYSA-N
MW483.40 g/mol
LogP5.90
Rot. Bonds9

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

ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11562106) has the molecular formula C25H24Cl2N4O2 and a molecular weight of 483.40 g/mol. Its IUPAC name is ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11562106
Molecular FormulaC25H24Cl2N4O2
Molecular Weight483.40 g/mol
Exact Mass482.13
IUPAC Nameethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1Cl
InChIInChI=1S/C25H24Cl2N4O2/c1-2-33-25(32)20-14-29-24-19(23(20)28-13-12-18-10-6-7-11-21(18)26)15-30-31(24)16-22(27)17-8-4-3-5-9-17/h3-11,14-15,22H,2,12-13,16H2,1H3,(H,28,29)
InChIKeyGOWNIRTVZHTGTN-UHFFFAOYSA-N
XLogP5.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

Tracazolate
CID 5522
Cartazolate
CID 37015
ethyl 4-[(4-methoxybenzyl)amino]-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1481686
ethyl 4-(cyclopentylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 9972167
ethyl 1-(2-chloro-2-phenylethyl)-4-(propylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 9977467
Prop-2-enyl 4-amino-6-methyl-1-pent-4-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 9994975
1-(2-Chloro-2-phenyl-ethyl)-4-(2-ethoxy-ethylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester
CID 10002003
1-(2-Chloro-2-phenyl-ethyl)-4-phenylamino-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester
CID 10002252
Ethyl 4-amino-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10016303
Prop-2-enyl 4-amino-1-(3-methylbutyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10016983
ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10022943
Prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086279

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 11562106) is ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1Cl.
What is the InChIKey of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is GOWNIRTVZHTGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2/c1-2-33-25(32)20-14-29-24-19(23(20)28-13-12-18-10-6-7-11-21(18)26)15-30-31(24)16-22(27)17-8-4-3-5-9-17/h3-11,14-15,22H,2,12-13,16H2,1H3,(H,28,29).
What are the key properties of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 483.40 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11562106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).