ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate

C20H25N5O2 — CID 2822960

IUPACethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCC(n2cccc2)CC1
InChIInChI=1S/C20H25N5O2/c1-4-27-20(26)16-13-21-19-17(14(2)22-23(19)3)18(16)25-11-7-15(8-12-25)24-9-5-6-10-24/h5-6,9-10,13,15H,4,7-8,11-12H2,1-3H3
InChIKeyBTKPZQJRLLZQLG-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.10
Rot. Bonds4

About ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 2822960) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID2822960
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Nameethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCC(n2cccc2)CC1
InChIInChI=1S/C20H25N5O2/c1-4-27-20(26)16-13-21-19-17(14(2)22-23(19)3)18(16)25-11-7-15(8-12-25)24-9-5-6-10-24/h5-6,9-10,13,15H,4,7-8,11-12H2,1-3H3
InChIKeyBTKPZQJRLLZQLG-UHFFFAOYSA-N
XLogP3.10
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 2822960) is ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCC(n2cccc2)CC1.
What is the InChIKey of ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is BTKPZQJRLLZQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-4-27-20(26)16-13-21-19-17(14(2)22-23(19)3)18(16)25-11-7-15(8-12-25)24-9-5-6-10-24/h5-6,9-10,13,15H,4,7-8,11-12H2,1-3H3.
What are the key properties of ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 2822960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).