1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C24H24N4O3S — CID 135732907

About 1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135732907) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135732907
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: CCCCOc1ccc(C2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1OC
• InChI: InChI=1S/C24H24N4O3S/c1-3-4-11-31-19-10-9-15(12-20(19)30-2)16-13-22(29)27-23-17(16)14-25-28(23)24-26-18-7-5-6-8-21(18)32-24/h5-10,12,14,16H,3-4,11,13H2,1-2H3,(H,27,29)
• InChIKey: VCMSUQZIFUPCJF-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135732907) is 1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCCCOc1ccc(C2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1OC.

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

The InChIKey is VCMSUQZIFUPCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-3-4-11-31-19-10-9-15(12-20(19)30-2)16-13-22(29)27-23-17(16)14-25-28(23)24-26-18-7-5-6-8-21(18)32-24/h5-10,12,14,16H,3-4,11,13H2,1-2H3,(H,27,29).

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

1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 448.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135732907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).