1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone

C23H19ClFN3O3 — CID 157219300

IUPAC1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
SMILESCCOc1n[nH]c2ncc(CC(=O)c3c(Cl)ccc(OCc4ccccc4)c3F)cc12
InChIInChI=1S/C23H19ClFN3O3/c1-2-30-23-16-10-15(12-26-22(16)27-28-23)11-18(29)20-17(24)8-9-19(21(20)25)31-13-14-6-4-3-5-7-14/h3-10,12H,2,11,13H2,1H3,(H,26,27,28)
InChIKeyASUHIOLHLQPKKT-UHFFFAOYSA-N
MW439.87 g/mol
LogP5.15
Rot. Bonds8

About 1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone

1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone (PubChem CID 157219300) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is 1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
PubChem CID157219300
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC Name1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
SMILESCCOc1n[nH]c2ncc(CC(=O)c3c(Cl)ccc(OCc4ccccc4)c3F)cc12
InChIInChI=1S/C23H19ClFN3O3/c1-2-30-23-16-10-15(12-26-22(16)27-28-23)11-18(29)20-17(24)8-9-19(21(20)25)31-13-14-6-4-3-5-7-14/h3-10,12H,2,11,13H2,1H3,(H,26,27,28)
InChIKeyASUHIOLHLQPKKT-UHFFFAOYSA-N
XLogP5.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
The IUPAC name of 1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone (CID 157219300) is 1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone.
What is the SMILES notation for 1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
The canonical SMILES for 1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone is CCOc1n[nH]c2ncc(CC(=O)c3c(Cl)ccc(OCc4ccccc4)c3F)cc12.
What is the InChIKey of 1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
The InChIKey is ASUHIOLHLQPKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c1-2-30-23-16-10-15(12-26-22(16)27-28-23)11-18(29)20-17(24)8-9-19(21(20)25)31-13-14-6-4-3-5-7-14/h3-10,12H,2,11,13H2,1H3,(H,26,27,28).
What are the key properties of 1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone has a molecular weight of 439.87 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-fluoro-3-phenylmethoxyphenyl)-2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 157219300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).