ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

C21H28N6O2 — CID 133457767

IUPACethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCCC(n2ccnc2CC)C1
InChIInChI=1S/C21H28N6O2/c1-5-17-22-9-11-27(17)15-8-7-10-26(13-15)19-16(21(28)29-6-2)12-23-20-18(19)14(3)24-25(20)4/h9,11-12,15H,5-8,10,13H2,1-4H3
InChIKeyXSFQNKYMPHHYLP-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133457767) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133457767
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Nameethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCCC(n2ccnc2CC)C1
InChIInChI=1S/C21H28N6O2/c1-5-17-22-9-11-27(17)15-8-7-10-26(13-15)19-16(21(28)29-6-2)12-23-20-18(19)14(3)24-25(20)4/h9,11-12,15H,5-8,10,13H2,1-4H3
InChIKeyXSFQNKYMPHHYLP-UHFFFAOYSA-N
XLogP3.05
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 1,3-dimethyl-4-(3-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133442414
ethyl 4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457825
ethyl 4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458386
ethyl 4-(4-anilinopiperidin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456924
ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133455863
ethyl 1,3-dimethyl-4-[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133443111
ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133442604
4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
CID 133470476
ethyl 1,3-dimethyl-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456868
ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458231
4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 167865024
(1-aminocyclopropyl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 119881342

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 133457767) is ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCCC(n2ccnc2CC)C1.
What is the InChIKey of ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is XSFQNKYMPHHYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-5-17-22-9-11-27(17)15-8-7-10-26(13-15)19-16(21(28)29-6-2)12-23-20-18(19)14(3)24-25(20)4/h9,11-12,15H,5-8,10,13H2,1-4H3.
What are the key properties of ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 396.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133457767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).