1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one

C28H28N4O2 — CID 83275624

IUPAC1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one
SMILESCc1oc(-c2ccc(C(C)C)cc2)nc1Cn1c(=O)cc(-c2ccccc2)c2c(C)nn(C)c21
InChIInChI=1S/C28H28N4O2/c1-17(2)20-11-13-22(14-12-20)27-29-24(19(4)34-27)16-32-25(33)15-23(21-9-7-6-8-10-21)26-18(3)30-31(5)28(26)32/h6-15,17H,16H2,1-5H3
InChIKeyYJECNFFRKYDCJI-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.85
Rot. Bonds5

About 1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one

1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one (PubChem CID 83275624) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one
PubChem CID83275624
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one
SMILESCc1oc(-c2ccc(C(C)C)cc2)nc1Cn1c(=O)cc(-c2ccccc2)c2c(C)nn(C)c21
InChIInChI=1S/C28H28N4O2/c1-17(2)20-11-13-22(14-12-20)27-29-24(19(4)34-27)16-32-25(33)15-23(21-9-7-6-8-10-21)26-18(3)30-31(5)28(26)32/h6-15,17H,16H2,1-5H3
InChIKeyYJECNFFRKYDCJI-UHFFFAOYSA-N
XLogP5.85
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one (CID 83275624) is 1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one is Cc1oc(-c2ccc(C(C)C)cc2)nc1Cn1c(=O)cc(-c2ccccc2)c2c(C)nn(C)c21.
What is the InChIKey of 1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one?
The InChIKey is YJECNFFRKYDCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-17(2)20-11-13-22(14-12-20)27-29-24(19(4)34-27)16-32-25(33)15-23(21-9-7-6-8-10-21)26-18(3)30-31(5)28(26)32/h6-15,17H,16H2,1-5H3.
What are the key properties of 1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one?
1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one has a molecular weight of 452.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 83275624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).