methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate

C78H76N50O14 — CID 158882688

About methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate

methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate (PubChem CID 158882688) has the molecular formula C78H76N50O14 and a molecular weight of 1937.80 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate
• PubChem CID: 158882688
• Molecular Formula: C78H76N50O14
• Molecular Weight: 1937.80 g/mol
• Exact Mass: 1936.68
• IUPAC Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate
• SMILES: COC(=O)c1c(C)n[nH]c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4[nH]nc(C)c4C(=O)OC)c3N)ncn2)c1N.COC(=O)c1cn[nH]c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4[nH]ncc4C(=O)OC)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
• InChI: InChI=1S/C33H29N17O5.C24H26N16O4.C21H21N17O5/c1-17-23(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;1-9-15(23(41)43-5)21(33-29-9)35-31-17-11(3)37-39(19(17)25)13-7-14(28-8-27-13)40-20(26)18(12(4)38-40)32-36-22-16(24(42)44-6)10(2)30-34-22;1-7-11(29-33-15-9(5-24-31-15)17(39)42-3)13(22)37(35-7)19-26-20(28-21(41)27-19)38-14(23)12(8(2)36-38)30-34-16-10(6-25-32-16)18(40)43-4/h5-16H,34-35H2,1-4H3,(H,38,39,40,53);7-8H,25-26H2,1-6H3,(H,29,33)(H,30,34);5-6H,22-23H2,1-4H3,(H,24,31)(H,25,32)(H,26,27,28,41)/b43-41+,44-42+;35-31+,36-32+;33-29+,34-30+
• InChIKey: JDFMXHDZYGMILI-ZXKCHPGSSA-N
• XLogP: 9.18
• TPSA: 863.10 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 60
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1937.80
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	60

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 methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate (CID 158882688) is methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate is COC(=O)c1c(C)n[nH]c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4[nH]nc(C)c4C(=O)OC)c3N)ncn2)c1N.COC(=O)c1cn[nH]c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4[nH]ncc4C(=O)OC)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.

What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

The InChIKey is JDFMXHDZYGMILI-ZXKCHPGSSA-N. The full InChI is InChI=1S/C33H29N17O5.C24H26N16O4.C21H21N17O5/c1-17-23(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;1-9-15(23(41)43-5)21(33-29-9)35-31-17-11(3)37-39(19(17)25)13-7-14(28-8-27-13)40-20(26)18(12(4)38-40)32-36-22-16(24(42)44-6)10(2)30-34-22;1-7-11(29-33-15-9(5-24-31-15)17(39)42-3)13(22)37(35-7)19-26-20(28-21(41)27-19)38-14(23)12(8(2)36-38)30-34-16-10(6-25-32-16)18(40)43-4/h5-16H,34-35H2,1-4H3,(H,38,39,40,53);7-8H,25-26H2,1-6H3,(H,29,33)(H,30,34);5-6H,22-23H2,1-4H3,(H,24,31)(H,25,32)(H,26,27,28,41)/b43-41+,44-42+;35-31+,36-32+;33-29+,34-30+.

What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate has a molecular weight of 1937.80 g/mol, XLogP of 9.18, 26 rotatable bonds, 12 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;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-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 158882688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).