7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one

C27H25FN4O3 — CID 20951727

IUPAC7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccccc1-c1nc(Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(F)c4)c32)c(C)o1
InChIInChI=1S/C27H25FN4O3/c1-5-34-23-12-7-6-11-21(23)26-29-22(18(4)35-26)15-31-24(33)13-16(2)25-17(3)30-32(27(25)31)20-10-8-9-19(28)14-20/h6-14H,5,15H2,1-4H3
InChIKeyZYGHLWQGUUXBNQ-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.35
Rot. Bonds6

About 7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one

7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one (PubChem CID 20951727) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one
PubChem CID20951727
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccccc1-c1nc(Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(F)c4)c32)c(C)o1
InChIInChI=1S/C27H25FN4O3/c1-5-34-23-12-7-6-11-21(23)26-29-22(18(4)35-26)15-31-24(33)13-16(2)25-17(3)30-32(27(25)31)20-10-8-9-19(28)14-20/h6-14H,5,15H2,1-4H3
InChIKeyZYGHLWQGUUXBNQ-UHFFFAOYSA-N
XLogP5.35
TPSA75.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one (CID 20951727) is 7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one is CCOc1ccccc1-c1nc(Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(F)c4)c32)c(C)o1.
What is the InChIKey of 7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ZYGHLWQGUUXBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-5-34-23-12-7-6-11-21(23)26-29-22(18(4)35-26)15-31-24(33)13-16(2)25-17(3)30-32(27(25)31)20-10-8-9-19(28)14-20/h6-14H,5,15H2,1-4H3.
What are the key properties of 7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one?
7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one has a molecular weight of 472.52 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 20951727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).