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

C21H17N3O2 — CID 126673288

IUPAC1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone
SMILESCOc1ccccc1-c1[nH]nc2nccc(-c3cccc(C(C)=O)c3)c12
InChIInChI=1S/C21H17N3O2/c1-13(25)14-6-5-7-15(12-14)16-10-11-22-21-19(16)20(23-24-21)17-8-3-4-9-18(17)26-2/h3-12H,1-2H3,(H,22,23,24)
InChIKeyDHKOKEJZZBWGHH-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.50
Rot. Bonds4

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

1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone (PubChem CID 126673288) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone
PubChem CID126673288
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone
SMILESCOc1ccccc1-c1[nH]nc2nccc(-c3cccc(C(C)=O)c3)c12
InChIInChI=1S/C21H17N3O2/c1-13(25)14-6-5-7-15(12-14)16-10-11-22-21-19(16)20(23-24-21)17-8-3-4-9-18(17)26-2/h3-12H,1-2H3,(H,22,23,24)
InChIKeyDHKOKEJZZBWGHH-UHFFFAOYSA-N
XLogP4.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone (CID 126673288) is 1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone is COc1ccccc1-c1[nH]nc2nccc(-c3cccc(C(C)=O)c3)c12.
What is the InChIKey of 1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone?
The InChIKey is DHKOKEJZZBWGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-13(25)14-6-5-7-15(12-14)16-10-11-22-21-19(16)20(23-24-21)17-8-3-4-9-18(17)26-2/h3-12H,1-2H3,(H,22,23,24).
What are the key properties of 1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone?
1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone has a molecular weight of 343.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethanone is sourced from PubChem (CID 126673288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).