4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C26H26N4O3S — CID 135876855

About 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135876855) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135876855
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C=CCOc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1OCC
• InChI: InChI=1S/C26H26N4O3S/c1-5-11-33-20-10-8-17(13-21(20)32-6-2)18-14-23(31)28-25-24(18)16(4)29-30(25)26-27-19-9-7-15(3)12-22(19)34-26/h5,7-10,12-13,18H,1,6,11,14H2,2-4H3,(H,28,31)
• InChIKey: OARVLJMZNWYNGB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135876855) is 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C=CCOc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1OCC.

What is the InChIKey of 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is OARVLJMZNWYNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-5-11-33-20-10-8-17(13-21(20)32-6-2)18-14-23(31)28-25-24(18)16(4)29-30(25)26-27-19-9-7-15(3)12-22(19)34-26/h5,7-10,12-13,18H,1,6,11,14H2,2-4H3,(H,28,31).

What are the key properties of 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 474.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135876855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).