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

C27H22N4O2S — CID 135732871

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

1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135732871) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135732871
• Molecular Formula: C27H22N4O2S
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.15
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: Cc1cccc(COc2ccccc2C2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c1
• InChI: InChI=1S/C27H22N4O2S/c1-17-7-6-8-18(13-17)16-33-23-11-4-2-9-19(23)20-14-25(32)30-26-21(20)15-28-31(26)27-29-22-10-3-5-12-24(22)34-27/h2-13,15,20H,14,16H2,1H3,(H,30,32)
• InChIKey: BNRVQTLGHROCON-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135732871) is 1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1cccc(COc2ccccc2C2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c1.

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

The InChIKey is BNRVQTLGHROCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c1-17-7-6-8-18(13-17)16-33-23-11-4-2-9-19(23)20-14-25(32)30-26-21(20)15-28-31(26)27-29-22-10-3-5-12-24(22)34-27/h2-13,15,20H,14,16H2,1H3,(H,30,32).

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

1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 466.57 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135732871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).