tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid

C103H91F3N34O20S7 — CID 159477737

About tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid

tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 159477737) has the molecular formula C103H91F3N34O20S7 and a molecular weight of 2406.54 g/mol. Its IUPAC name is tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 159477737
• Molecular Formula: C103H91F3N34O20S7
• Molecular Weight: 2406.54 g/mol
• Exact Mass: 2404.51
• IUPAC Name: tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2cn(C3=CC(=O)NS3=O)nc2CC1.CN1CCOc2cc(-c3cc4cnn(C5=CC(=O)NS5=O)c4cn3)cnc21.COc1cc2cnn(C3=CC(=O)NS3=O)c2cn1.O=C(O)C(F)(F)F.O=C1C=C(n2ncc3c4ccccc4ncc32)S(=O)N1.O=C1C=C(n2ncc3cccnc32)S(=O)N1.O=C1C=C(n2ncc3nc(-c4ccc(N5CCCC5)nc4)ccc32)S(=O)N1.O=C1C=C(n2ncc3nc(-c4ccc(N5CCCCC5)nc4)ccc32)S(=O)N1
• InChI: InChI=1S/C19H18N6O2S.C18H16N6O2S.C17H14N6O3S.C15H20N4O4S.C13H8N4O2S.C10H8N4O3S.C9H6N4O2S.C2HF3O2/c26-18-10-19(28(27)23-18)25-16-6-5-14(22-15(16)12-21-25)13-4-7-17(20-11-13)24-8-2-1-3-9-24;25-17-9-18(27(26)22-17)24-15-5-4-13(21-14(15)11-20-24)12-3-6-16(19-10-12)23-7-1-2-8-23;1-22-2-3-26-14-5-10(7-19-17(14)22)12-4-11-8-20-23(13(11)9-18-12)16-6-15(24)21-27(16)25;1-15(2,3)23-14(21)18-6-4-10-9-19(16-11(10)5-7-18)13-8-12(20)17-24(13)22;18-12-5-13(20(19)16-12)17-11-7-14-10-4-2-1-3-8(10)9(11)6-15-17;1-17-9-2-6-4-12-14(7(6)5-11-9)10-3-8(15)13-18(10)16;14-7-4-8(16(15)12-7)13-9-6(5-11-13)2-1-3-10-9;3-2(4,5)1(6)7/h4-7,10-12H,1-3,8-9H2,(H,23,26);3-6,9-11H,1-2,7-8H2,(H,22,25);4-9H,2-3H2,1H3,(H,21,24);8-9H,4-7H2,1-3H3,(H,17,20);1-7H,(H,16,18);2-5H,1H3,(H,13,15);1-5H,(H,12,14);(H,6,7)
• InChIKey: RFYVENBNFUHCIZ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 658.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 45
• Rotatable Bonds: 13
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2406.54
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid (CID 159477737) is tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCc2cn(C3=CC(=O)NS3=O)nc2CC1.CN1CCOc2cc(-c3cc4cnn(C5=CC(=O)NS5=O)c4cn3)cnc21.COc1cc2cnn(C3=CC(=O)NS3=O)c2cn1.O=C(O)C(F)(F)F.O=C1C=C(n2ncc3c4ccccc4ncc32)S(=O)N1.O=C1C=C(n2ncc3cccnc32)S(=O)N1.O=C1C=C(n2ncc3nc(-c4ccc(N5CCCC5)nc4)ccc32)S(=O)N1.O=C1C=C(n2ncc3nc(-c4ccc(N5CCCCC5)nc4)ccc32)S(=O)N1.

What is the InChIKey of tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is RFYVENBNFUHCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S.C18H16N6O2S.C17H14N6O3S.C15H20N4O4S.C13H8N4O2S.C10H8N4O3S.C9H6N4O2S.C2HF3O2/c26-18-10-19(28(27)23-18)25-16-6-5-14(22-15(16)12-21-25)13-4-7-17(20-11-13)24-8-2-1-3-9-24;25-17-9-18(27(26)22-17)24-15-5-4-13(21-14(15)11-20-24)12-3-6-16(19-10-12)23-7-1-2-8-23;1-22-2-3-26-14-5-10(7-19-17(14)22)12-4-11-8-20-23(13(11)9-18-12)16-6-15(24)21-27(16)25;1-15(2,3)23-14(21)18-6-4-10-9-19(16-11(10)5-7-18)13-8-12(20)17-24(13)22;18-12-5-13(20(19)16-12)17-11-7-14-10-4-2-1-3-8(10)9(11)6-15-17;1-17-9-2-6-4-12-14(7(6)5-11-9)10-3-8(15)13-18(10)16;14-7-4-8(16(15)12-7)13-9-6(5-11-13)2-1-3-10-9;3-2(4,5)1(6)7/h4-7,10-12H,1-3,8-9H2,(H,23,26);3-6,9-11H,1-2,7-8H2,(H,22,25);4-9H,2-3H2,1H3,(H,21,24);8-9H,4-7H2,1-3H3,(H,17,20);1-7H,(H,16,18);2-5H,1H3,(H,13,15);1-5H,(H,12,14);(H,6,7).

What are the key properties of tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid?

tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 2406.54 g/mol, XLogP of 7.35, 13 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(1,3-dioxo-1,2-thiazol-5-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate;5-(5-methoxypyrazolo[3,4-c]pyridin-1-yl)-1-oxo-1,2-thiazol-3-one;5-[5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[5-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-b]pyridin-1-yl-1,2-thiazol-3-one;1-oxo-5-pyrazolo[5,4-c]quinolin-3-yl-1,2-thiazol-3-one;1-oxo-5-[5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,5-b]pyridin-1-yl]-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159477737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).