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

C24H20N4O3S — CID 136871233

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

(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136871233) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136871233
• Molecular Formula: C24H20N4O3S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.13
• IUPAC Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1OC
• InChI: InChI=1S/C24H20N4O3S/c1-4-11-31-18-10-9-15(12-19(18)30-3)16-13-21(29)26-23-22(16)14(2)27-28(23)24-25-17-7-5-6-8-20(17)32-24/h1,5-10,12,16H,11,13H2,2-3H3,(H,26,29)/t16-/m1/s1
• InChIKey: KZOPIDODZGTCDI-MRXNPFEDSA-N
• XLogP: 4.29
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136871233) is (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1OC.

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

The InChIKey is KZOPIDODZGTCDI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-4-11-31-18-10-9-15(12-19(18)30-3)16-13-21(29)26-23-22(16)14(2)27-28(23)24-25-17-7-5-6-8-20(17)32-24/h1,5-10,12,16H,11,13H2,2-3H3,(H,26,29)/t16-/m1/s1.

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

(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 444.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136871233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).