[5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

C99H69N57O3 — CID 157348103

About [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

[5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (PubChem CID 157348103) has the molecular formula C99H69N57O3 and a molecular weight of 2105.04 g/mol. Its IUPAC name is [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
• PubChem CID: 157348103
• Molecular Formula: C99H69N57O3
• Molecular Weight: 2105.04 g/mol
• Exact Mass: 2103.70
• IUPAC Name: [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
• SMILES: CC1=NCc2c(/N=N/c3c(C(=O)OC(=O)c4cnn(-c5ccccn5)c4/N=N/c4c(C)nn5c4CN=C5C)cnn3-c3ccccn3)c(C)nn21.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(-c2ccc(-c3nn4c(c3/N=N/c3c(C#N)cnn3-c3ccccn3)CN=C4C)cc2)nn2c1CN=C2C.[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn2c(-c3ccc(-c4n[nH]c5c(/N=N/c6c(C#N)cnn6-c6ccccn6)c(C)nn45)nn3)n[nH]c12
• InChI: InChI=1S/C36H24N18.C32H26N16O3.C31H19N23/c1-21-41-19-27-33(45-47-35-25(16-37)17-43-53(35)29-8-4-6-14-39-29)31(49-51(21)27)23-10-12-24(13-11-23)32-34(28-20-42-22(2)52(28)50-32)46-48-36-26(38-3)18-44-54(36)30-9-5-7-15-40-30;1-17-27(23-15-35-19(3)45(23)43-17)39-41-29-21(13-37-47(29)25-9-5-7-11-33-25)31(49)51-32(50)22-14-38-48(26-10-6-8-12-34-26)30(22)42-40-28-18(2)44-46-20(4)36-16-24(28)46;1-16-23(41-43-25-18(13-32)14-37-51(25)22-7-4-5-10-34-22)29-47-45-26(52(29)49-16)19-8-9-20(40-39-19)27-46-48-30-24(17(2)50-53(27)30)42-44-28-21(33-3)15-38-54(28)31-35-11-6-12-36-31/h4-15,17-18H,19-20H2,1-2H3;5-14H,15-16H2,1-4H3;4-12,14-15,47-48H,1-2H3/b47-45+,48-46+;41-39+,42-40+;43-41+,44-42+
• InChIKey: BHFDBXLRDMMJPF-DVDMTRPYSA-N
• XLogP: 17.61
• TPSA: 683.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 56
• Rotatable Bonds: 24
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.04
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?

The IUPAC name of [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (CID 157348103) is [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.

What is the SMILES notation for [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?

The canonical SMILES for [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is CC1=NCc2c(/N=N/c3c(C(=O)OC(=O)c4cnn(-c5ccccn5)c4/N=N/c4c(C)nn5c4CN=C5C)cnn3-c3ccccn3)c(C)nn21.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(-c2ccc(-c3nn4c(c3/N=N/c3c(C#N)cnn3-c3ccccn3)CN=C4C)cc2)nn2c1CN=C2C.[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn2c(-c3ccc(-c4n[nH]c5c(/N=N/c6c(C#N)cnn6-c6ccccn6)c(C)nn45)nn3)n[nH]c12.

What is the InChIKey of [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?

The InChIKey is BHFDBXLRDMMJPF-DVDMTRPYSA-N. The full InChI is InChI=1S/C36H24N18.C32H26N16O3.C31H19N23/c1-21-41-19-27-33(45-47-35-25(16-37)17-43-53(35)29-8-4-6-14-39-29)31(49-51(21)27)23-10-12-24(13-11-23)32-34(28-20-42-22(2)52(28)50-32)46-48-36-26(38-3)18-44-54(36)30-9-5-7-15-40-30;1-17-27(23-15-35-19(3)45(23)43-17)39-41-29-21(13-37-47(29)25-9-5-7-11-33-25)31(49)51-32(50)22-14-38-48(26-10-6-8-12-34-26)30(22)42-40-28-18(2)44-46-20(4)36-16-24(28)46;1-16-23(41-43-25-18(13-32)14-37-51(25)22-7-4-5-10-34-22)29-47-45-26(52(29)49-16)19-8-9-20(40-39-19)27-46-48-30-24(17(2)50-53(27)30)42-44-28-21(33-3)15-38-54(28)31-35-11-6-12-36-31/h4-15,17-18H,19-20H2,1-2H3;5-14H,15-16H2,1-4H3;4-12,14-15,47-48H,1-2H3/b47-45+,48-46+;41-39+,42-40+;43-41+,44-42+.

What are the key properties of [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?

[5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile has a molecular weight of 2105.04 g/mol, XLogP of 17.61, 24 rotatable bonds, 2 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-4H-imidazo[5,1-e]pyrazol-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-[[2-[4-[3-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-2-yl]phenyl]-6-methyl-4H-imidazo[1,5-b]pyrazol-3-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[3-[6-[7-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]pyridazin-3-yl]-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 157348103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).