[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

C₁₀₂H₁₁₁F₃N₅₀O₂S₂ — CID 159034214

About [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 159034214) has the molecular formula C₁₀₂H₁₁₁F₃N₅₀O₂S₂ and a molecular weight of 2190.49 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
• PubChem CID: 159034214
• Molecular Formula: C₁₀₂H₁₁₁F₃N₅₀O₂S₂
• Molecular Weight: 2190.49 g/mol
• Exact Mass: 2188.95
• IUPAC Name: [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C)nc12.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C)nc12.[C-]#[N+]c1c(C(C)(C)C)nn(-c2nc3ccccc3s2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C(C)C)nc12.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C)nc12.[C-]#[N+]c1cnn(-c2nc(C(F)(F)F)ns2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C)nc12
• InChI: InChI=1S/C26H30N10S.C22H26N10.C20H23N9O2.C18H18N10.C16H14F3N11S/c1-14(2)21-29-22-18(20(26(6,7)8)33-36(22)34-21)30-31-23-17(27-9)19(25(3,4)5)32-35(23)24-28-15-12-10-11-13-16(15)37-24;1-13-25-19-16(18(22(5,6)7)30-32(19)28-13)26-27-20-15(23-8)17(21(2,3)4)29-31(20)14-11-9-10-12-24-14;1-6-31-19(30)13-11-22-28(14-9-7-8-10-21-14)17(13)25-24-15-16(20(3,4)5)27-29-18(15)23-12(2)26-29;1-11-22-17-14(15(18(2,3)4)26-28(17)25-11)23-24-16-12(19-5)10-21-27(16)13-8-6-7-9-20-13;1-7-22-12-9(10(15(2,3)4)27-30(12)26-7)24-25-11-8(20-5)6-21-29(11)14-23-13(28-31-14)16(17,18)19/h10-14,33H,1-8H3;9-12,30H,1-7H3;7-11,27H,6H2,1-5H3;6-10,26H,1-4H3;6,27H,1-4H3/b31-30+;27-26+;25-24+;24-23+;25-24+
• InChIKey: YNZFSTDZLHAUJL-CQCOHSIUSA-N
• XLogP: 25.78
• TPSA: 563.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 18
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2190.49
LogP ≤ 5	25.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?

The IUPAC name of [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 159034214) is [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?

The canonical SMILES for [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C)nc12.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C)nc12.[C-]#[N+]c1c(C(C)(C)C)nn(-c2nc3ccccc3s2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C(C)C)nc12.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C)nc12.[C-]#[N+]c1cnn(-c2nc(C(F)(F)F)ns2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C)nc12.

What is the InChIKey of [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?

The InChIKey is YNZFSTDZLHAUJL-CQCOHSIUSA-N. The full InChI is InChI=1S/C26H30N10S.C22H26N10.C20H23N9O2.C18H18N10.C16H14F3N11S/c1-14(2)21-29-22-18(20(26(6,7)8)33-36(22)34-21)30-31-23-17(27-9)19(25(3,4)5)32-35(23)24-28-15-12-10-11-13-16(15)37-24;1-13-25-19-16(18(22(5,6)7)30-32(19)28-13)26-27-20-15(23-8)17(21(2,3)4)29-31(20)14-11-9-10-12-24-14;1-6-31-19(30)13-11-22-28(14-9-7-8-10-21-14)17(13)25-24-15-16(20(3,4)5)27-29-18(15)23-12(2)26-29;1-11-22-17-14(15(18(2,3)4)26-28(17)25-11)23-24-16-12(19-5)10-21-27(16)13-8-6-7-9-20-13;1-7-22-12-9(10(15(2,3)4)27-30(12)26-7)24-25-11-8(20-5)6-21-29(11)14-23-13(28-31-14)16(17,18)19/h10-14,33H,1-8H3;9-12,30H,1-7H3;7-11,27H,6H2,1-5H3;6-10,26H,1-4H3;6,27H,1-4H3/b31-30+;27-26+;25-24+;24-23+;25-24+.

What are the key properties of [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?

[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 2190.49 g/mol, XLogP of 25.78, 18 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-isocyanopyrazol-5-yl]-(6-tert-butyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)-[4-isocyano-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrazol-5-yl]diazene;ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 159034214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159034214 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.