1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone

C24H22N4O3 — CID 25145630

IUPAC1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N4CC(O)C4)c3)cc12
InChIInChI=1S/C24H22N4O3/c1-31-21-8-3-2-7-19(21)23-20-11-17(12-25-24(20)27-26-23)16-6-4-5-15(9-16)10-22(30)28-13-18(29)14-28/h2-9,11-12,18,29H,10,13-14H2,1H3,(H,25,26,27)
InChIKeyNMPKVUAJQFZSST-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.05
Rot. Bonds5

About 1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone

1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone (PubChem CID 25145630) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone
PubChem CID25145630
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N4CC(O)C4)c3)cc12
InChIInChI=1S/C24H22N4O3/c1-31-21-8-3-2-7-19(21)23-20-11-17(12-25-24(20)27-26-23)16-6-4-5-15(9-16)10-22(30)28-13-18(29)14-28/h2-9,11-12,18,29H,10,13-14H2,1H3,(H,25,26,27)
InChIKeyNMPKVUAJQFZSST-UHFFFAOYSA-N
XLogP3.05
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone (CID 25145630) is 1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N4CC(O)C4)c3)cc12.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone?
The InChIKey is NMPKVUAJQFZSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-31-21-8-3-2-7-19(21)23-20-11-17(12-25-24(20)27-26-23)16-6-4-5-15(9-16)10-22(30)28-13-18(29)14-28/h2-9,11-12,18,29H,10,13-14H2,1H3,(H,25,26,27).
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone?
1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone has a molecular weight of 414.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone is sourced from PubChem (CID 25145630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).