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

C28H24N4O2S — CID 136888127

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

(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-[2-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136888127) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-[2-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-[2-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136888127
• Molecular Formula: C28H24N4O2S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.16
• IUPAC Name: (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-[2-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: Cc1nn(-c2nc3ccccc3s2)c2c1[C@H](c1ccccc1OCCc1ccccc1)CC(=O)N2
• InChI: InChI=1S/C28H24N4O2S/c1-18-26-21(20-11-5-7-13-23(20)34-16-15-19-9-3-2-4-10-19)17-25(33)30-27(26)32(31-18)28-29-22-12-6-8-14-24(22)35-28/h2-14,21H,15-17H2,1H3,(H,30,33)/t21-/m0/s1
• InChIKey: HCGDKGBDTVOOGY-NRFANRHFSA-N
• XLogP: 5.89
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-[2-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136888127) is (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-[2-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-[2-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nc3ccccc3s2)c2c1[C@H](c1ccccc1OCCc1ccccc1)CC(=O)N2.

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

The InChIKey is HCGDKGBDTVOOGY-NRFANRHFSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-18-26-21(20-11-5-7-13-23(20)34-16-15-19-9-3-2-4-10-19)17-25(33)30-27(26)32(31-18)28-29-22-12-6-8-14-24(22)35-28/h2-14,21H,15-17H2,1H3,(H,30,33)/t21-/m0/s1.

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

(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-[2-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 480.59 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-[2-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136888127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).