ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate

C22H26ClN5O3 — CID 1485597

IUPACethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccc(Cl)cc2)c1NCCN1CCOCC1
InChIInChI=1S/C22H26ClN5O3/c1-3-31-22(29)18-14-25-21-19(20(18)24-8-9-27-10-12-30-13-11-27)15(2)26-28(21)17-6-4-16(23)5-7-17/h4-7,14H,3,8-13H2,1-2H3,(H,24,25)
InChIKeyMGSLSMYDPXHDDI-UHFFFAOYSA-N
MW443.94 g/mol
LogP3.30
Rot. Bonds7

About ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 1485597) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID1485597
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Nameethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccc(Cl)cc2)c1NCCN1CCOCC1
InChIInChI=1S/C22H26ClN5O3/c1-3-31-22(29)18-14-25-21-19(20(18)24-8-9-27-10-12-30-13-11-27)15(2)26-28(21)17-6-4-16(23)5-7-17/h4-7,14H,3,8-13H2,1-2H3,(H,24,25)
InChIKeyMGSLSMYDPXHDDI-UHFFFAOYSA-N
XLogP3.30
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 1485597) is ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2-c2ccc(Cl)cc2)c1NCCN1CCOCC1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is MGSLSMYDPXHDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-3-31-22(29)18-14-25-21-19(20(18)24-8-9-27-10-12-30-13-11-27)15(2)26-28(21)17-6-4-16(23)5-7-17/h4-7,14H,3,8-13H2,1-2H3,(H,24,25).
What are the key properties of ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 443.94 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-3-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 1485597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).