bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

C128H112N72O18 — CID 157189849

About bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (PubChem CID 157189849) has the molecular formula C128H112N72O18 and a molecular weight of 2946.79 g/mol. Its IUPAC name is bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
• PubChem CID: 157189849
• Molecular Formula: C128H112N72O18
• Molecular Weight: 2946.79 g/mol
• Exact Mass: 2945.01
• IUPAC Name: bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)n2)c1N.COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)n2)c1N.COC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccn4)c3N)ncn2)c1N.COC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ncccn4)c3N)ncn2)c1N
• InChI: InChI=1S/2C33H29N17O5.C32H28N18O4.C30H26N20O4/c2*1-17-23(41-43-27-21(29(51)54-3)15-36-47(27)19-11-7-5-8-12-19)25(34)49(45-17)31-38-32(40-33(53)39-31)50-26(35)24(18(2)46-50)42-44-28-22(30(52)55-4)16-37-48(28)20-13-9-6-10-14-20;1-17-25(41-43-29-19(31(51)53-3)14-39-49(29)21-9-5-7-11-35-21)27(33)47(45-17)23-13-24(38-16-37-23)48-28(34)26(18(2)46-48)42-44-30-20(32(52)54-4)15-40-50(30)22-10-6-8-12-36-22;1-15-21(41-43-25-17(27(51)53-3)12-39-49(25)29-33-7-5-8-34-29)23(31)47(45-15)19-11-20(38-14-37-19)48-24(32)22(16(2)46-48)42-44-26-18(28(52)54-4)13-40-50(26)30-35-9-6-10-36-30/h2*5-16H,34-35H2,1-4H3,(H,38,39,40,53);5-16H,33-34H2,1-4H3;5-14H,31-32H2,1-4H3/b4*43-41+,44-42+
• InChIKey: APONZSUSLWFQER-LTWSLKNNSA-N
• XLogP: 16.19
• TPSA: 1148.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 90
• Rotatable Bonds: 40
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2946.79
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	90

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The IUPAC name of bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (CID 157189849) is bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

What is the SMILES notation for bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The canonical SMILES for bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)n2)c1N.COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)n2)c1N.COC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccn4)c3N)ncn2)c1N.COC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ncccn4)c3N)ncn2)c1N.

What is the InChIKey of bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The InChIKey is APONZSUSLWFQER-LTWSLKNNSA-N. The full InChI is InChI=1S/2C33H29N17O5.C32H28N18O4.C30H26N20O4/c2*1-17-23(41-43-27-21(29(51)54-3)15-36-47(27)19-11-7-5-8-12-19)25(34)49(45-17)31-38-32(40-33(53)39-31)50-26(35)24(18(2)46-50)42-44-28-22(30(52)55-4)16-37-48(28)20-13-9-6-10-14-20;1-17-25(41-43-29-19(31(51)53-3)14-39-49(29)21-9-5-7-11-35-21)27(33)47(45-17)23-13-24(38-16-37-23)48-28(34)26(18(2)46-48)42-44-30-20(32(52)54-4)15-40-50(30)22-10-6-8-12-36-22;1-15-21(41-43-25-17(27(51)53-3)12-39-49(25)29-33-7-5-8-34-29)23(31)47(45-15)19-11-20(38-14-37-19)48-24(32)22(16(2)46-48)42-44-26-18(28(52)54-4)13-40-50(26)30-35-9-6-10-36-30/h2*5-16H,34-35H2,1-4H3,(H,38,39,40,53);5-16H,33-34H2,1-4H3;5-14H,31-32H2,1-4H3/b4*43-41+,44-42+.

What are the key properties of bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate has a molecular weight of 2946.79 g/mol, XLogP of 16.19, 40 rotatable bonds, 10 hydrogen bond donors, and 90 hydrogen bond acceptors.

Where does this data come from?

All data for bis(methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate);methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 157189849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).