2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C50H42N8O6S2 — CID 158247441

About 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 158247441) has the molecular formula C50H42N8O6S2 and a molecular weight of 915.07 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 158247441
• Molecular Formula: C50H42N8O6S2
• Molecular Weight: 915.07 g/mol
• Exact Mass: 914.27
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: COc1cc(C2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)ccc1OC1CCCC1.O=c1cc2c(cn1Cc1ccco1)c(=O)n(-c1nc3ccccc3s1)n2Cc1ccccc1
• InChI: InChI=1S/C25H24N4O3S.C25H18N4O3S/c1-31-21-12-15(10-11-20(21)32-16-6-2-3-7-16)17-13-23(30)28-24-18(17)14-26-29(24)25-27-19-8-4-5-9-22(19)33-25;30-23-13-21-19(16-27(23)15-18-9-6-12-32-18)24(31)29(28(21)14-17-7-2-1-3-8-17)25-26-20-10-4-5-11-22(20)33-25/h4-5,8-12,14,16-17H,2-3,6-7,13H2,1H3,(H,28,30);1-13,16H,14-15H2
• InChIKey: GGHJDBQFMDSJCK-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 153.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.07
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 158247441) is 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cc(C2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)ccc1OC1CCCC1.O=c1cc2c(cn1Cc1ccco1)c(=O)n(-c1nc3ccccc3s1)n2Cc1ccccc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is GGHJDBQFMDSJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S.C25H18N4O3S/c1-31-21-12-15(10-11-20(21)32-16-6-2-3-7-16)17-13-23(30)28-24-18(17)14-26-29(24)25-27-19-8-4-5-9-22(19)33-25;30-23-13-21-19(16-27(23)15-18-9-6-12-32-18)24(31)29(28(21)14-17-7-2-1-3-8-17)25-26-20-10-4-5-11-22(20)33-25/h4-5,8-12,14,16-17H,2-3,6-7,13H2,1H3,(H,28,30);1-13,16H,14-15H2.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 915.07 g/mol, XLogP of 9.54, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)pyrazolo[4,3-c]pyridine-3,6-dione;1-(1,3-benzothiazol-2-yl)-4-(4-cyclopentyloxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 158247441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).