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

C22H19ClN4O2S — CID 136793769

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

(4S)-4-(3-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136793769) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is (4S)-4-(3-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-4-(3-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136793769
• Molecular Formula: C22H19ClN4O2S
• Molecular Weight: 438.94 g/mol
• Exact Mass: 438.09
• IUPAC Name: (4S)-4-(3-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3cccc(Cl)c3)sc2c1
• InChI: InChI=1S/C22H19ClN4O2S/c1-3-29-15-7-8-17-18(10-15)30-22(24-17)27-21-20(12(2)26-27)16(11-19(28)25-21)13-5-4-6-14(23)9-13/h4-10,16H,3,11H2,1-2H3,(H,25,28)/t16-/m0/s1
• InChIKey: PCCXXEDFDBOURK-INIZCTEOSA-N
• XLogP: 5.32
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.94
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(3-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136793769) is (4S)-4-(3-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4S)-4-(3-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3cccc(Cl)c3)sc2c1.

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

The InChIKey is PCCXXEDFDBOURK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-3-29-15-7-8-17-18(10-15)30-22(24-17)27-21-20(12(2)26-27)16(11-19(28)25-21)13-5-4-6-14(23)9-13/h4-10,16H,3,11H2,1-2H3,(H,25,28)/t16-/m0/s1.

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

(4S)-4-(3-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 438.94 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136793769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).