5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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

C72H58N36O20S2 — CID 157297846

About 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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 157297846) has the molecular formula C72H58N36O20S2 and a molecular weight of 1811.62 g/mol. Its IUPAC name is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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: 157297846
• Molecular Formula: C72H58N36O20S2
• Molecular Weight: 1811.62 g/mol
• Exact Mass: 1810.41
• IUPAC Name: 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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: Cc1cc(C(=O)O)cc(-n2ncc(S(C)(=O)=O)c2/N=N/c2c(C)nn(-c3nc(O)nc(-n4nc(C)c(/N=N/c5c(S(C)(=O)=O)cnn5-c5cc(C(=O)O)cc(C(=O)O)c5)c4N)n3)c2N)c1.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
• InChI: InChI=1S/C37H27N19O9.C35H31N17O11S2/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;1-14-6-17(30(53)54)9-20(7-14)49-28(22(12-38-49)64(4,60)61)45-43-24-15(2)47-51(26(24)36)33-40-34(42-35(59)41-33)52-27(37)25(16(3)48-52)44-46-29-23(65(5,62)63)13-39-50(29)21-10-18(31(55)56)8-19(11-21)32(57)58/h5-10H,40-41H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);6-13H,36-37H2,1-5H3,(H,53,54)(H,55,56)(H,57,58)(H,40,41,42,59)/b47-45+,48-46+;45-43+,46-44+
• InChIKey: BBNWMXUREIMSDM-PGICIYNJSA-N
• XLogP: 7.23
• TPSA: 840.28 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 49
• Rotatable Bonds: 25
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1811.62
LogP ≤ 5	7.23
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': '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-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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 157297846) is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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 Cc1cc(C(=O)O)cc(-n2ncc(S(C)(=O)=O)c2/N=N/c2c(C)nn(-c3nc(O)nc(-n4nc(C)c(/N=N/c5c(S(C)(=O)=O)cnn5-c5cc(C(=O)O)cc(C(=O)O)c5)c4N)n3)c2N)c1.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.

What is the InChIKey of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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 BBNWMXUREIMSDM-PGICIYNJSA-N. The full InChI is InChI=1S/C37H27N19O9.C35H31N17O11S2/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;1-14-6-17(30(53)54)9-20(7-14)49-28(22(12-38-49)64(4,60)61)45-43-24-15(2)47-51(26(24)36)33-40-34(42-35(59)41-33)52-27(37)25(16(3)48-52)44-46-29-23(65(5,62)63)13-39-50(29)21-10-18(31(55)56)8-19(11-21)32(57)58/h5-10H,40-41H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);6-13H,36-37H2,1-5H3,(H,53,54)(H,55,56)(H,57,58)(H,40,41,42,59)/b47-45+,48-46+;45-43+,46-44+.

What are the key properties of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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 1811.62 g/mol, XLogP of 7.23, 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-methylphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-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 157297846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).