5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

C72H50N38O18 — CID 136646107

About 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 136646107) has the molecular formula C72H50N38O18 and a molecular weight of 1735.44 g/mol. Its IUPAC name is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 136646107
• Molecular Formula: C72H50N38O18
• Molecular Weight: 1735.44 g/mol
• Exact Mass: 1734.42
• IUPAC Name: 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
• SMILES: Cc1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(/N=N/c2c(C)nn(-c3nc(O)nc(-n4nc(C)c(/N=N/c5c(C#N)c(C)nn5-c5cc(C(=O)O)cc(C(=O)O)c5)c4N)n3)c2N)c1C#N.Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(OC=O)cc(C(=O)O)c1
• InChI: InChI=1S/C37H27N19O9.C35H23N19O9/c1-13-23(11-38)29(53(49-13)21-7-17(31(57)58)5-18(8-21)32(59)60)47-45-25-15(3)51-55(27(25)40)35-42-36(44-37(65)43-35)56-28(41)26(16(4)52-56)46-48-30-24(12-39)14(2)50-54(30)22-9-19(33(61)62)6-20(10-22)34(63)64;1-14-24(45-47-28-19(9-36)11-40-51(28)21-4-16(30(56)57)3-17(5-21)31(58)59)26(38)53(49-14)33-42-34(44-35(62)43-33)54-27(39)25(15(2)50-54)46-48-29-20(10-37)12-41-52(29)22-6-18(32(60)61)7-23(8-22)63-13-55/h5-10H,40-41H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);3-8,11-13H,38-39H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,42,43,44,62)/b2*47-45+,48-46+
• InChIKey: RUWYXNQFYCTCFR-VCZWMVQOSA-N
• XLogP: 7.39
• TPSA: 845.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 49
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1735.44
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 136646107) is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is Cc1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(/N=N/c2c(C)nn(-c3nc(O)nc(-n4nc(C)c(/N=N/c5c(C#N)c(C)nn5-c5cc(C(=O)O)cc(C(=O)O)c5)c4N)n3)c2N)c1C#N.Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(OC=O)cc(C(=O)O)c1.

What is the InChIKey of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is RUWYXNQFYCTCFR-VCZWMVQOSA-N. The full InChI is InChI=1S/C37H27N19O9.C35H23N19O9/c1-13-23(11-38)29(53(49-13)21-7-17(31(57)58)5-18(8-21)32(59)60)47-45-25-15(3)51-55(27(25)40)35-42-36(44-37(65)43-35)56-28(41)26(16(4)52-56)46-48-30-24(12-39)14(2)50-54(30)22-9-19(33(61)62)6-20(10-22)34(63)64;1-14-24(45-47-28-19(9-36)11-40-51(28)21-4-16(30(56)57)3-17(5-21)31(58)59)26(38)53(49-14)33-42-34(44-35(62)43-33)54-27(39)25(15(2)50-54)46-48-29-20(10-37)12-41-52(29)22-6-18(32(60)61)7-23(8-22)63-13-55/h5-10H,40-41H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);3-8,11-13H,38-39H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,42,43,44,62)/b2*47-45+,48-46+.

What are the key properties of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 1735.44 g/mol, XLogP of 7.39, 25 rotatable bonds, 13 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 136646107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).