5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid

C66H48N38O22S4 — CID 136503618

About 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid

5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid (PubChem CID 136503618) has the molecular formula C66H48N38O22S4 and a molecular weight of 1853.62 g/mol. Its IUPAC name is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid.

Molecular Properties

• Compound Name: 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid
• PubChem CID: 136503618
• Molecular Formula: C66H48N38O22S4
• Molecular Weight: 1853.62 g/mol
• Exact Mass: 1852.27
• IUPAC Name: 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid
• SMILES: 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(OCO)cc(C(=O)O)c1.Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(OS(=O)O)cc(S(=O)(=O)O)c1
• InChI: InChI=1S/C35H25N19O9.C31H23N19O13S4/c1-14-24(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;1-13-23(41-43-27-15(9-32)11-36-47(27)17-3-19(63-64(52)53)7-20(4-17)65(54,55)56)25(34)49(45-13)29-38-30(40-31(51)39-29)50-26(35)24(14(2)46-50)42-44-28-16(10-33)12-37-48(28)18-5-21(66(57,58)59)8-22(6-18)67(60,61)62/h3-8,11-12,55H,13,38-39H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,42,43,44,62);3-8,11-12H,34-35H2,1-2H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,38,39,40,51)/b47-45+,48-46+;43-41+,44-42+
• InChIKey: OQKGJWSLLSDVIA-GRTBMGCHSA-N
• XLogP: 5.03
• TPSA: 909.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 53
• Rotatable Bonds: 26
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1853.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid?

The IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid (CID 136503618) is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid.

What is the SMILES notation for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid?

The canonical SMILES for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid is 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(OCO)cc(C(=O)O)c1.Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(OS(=O)O)cc(S(=O)(=O)O)c1.

What is the InChIKey of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid?

The InChIKey is OQKGJWSLLSDVIA-GRTBMGCHSA-N. The full InChI is InChI=1S/C35H25N19O9.C31H23N19O13S4/c1-14-24(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;1-13-23(41-43-27-15(9-32)11-36-47(27)17-3-19(63-64(52)53)7-20(4-17)65(54,55)56)25(34)49(45-13)29-38-30(40-31(51)39-29)50-26(35)24(14(2)46-50)42-44-28-16(10-33)12-37-48(28)18-5-21(66(57,58)59)8-22(6-18)67(60,61)62/h3-8,11-12,55H,13,38-39H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,42,43,44,62);3-8,11-12H,34-35H2,1-2H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,38,39,40,51)/b47-45+,48-46+;43-41+,44-42+.

What are the key properties of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid?

5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid has a molecular weight of 1853.62 g/mol, XLogP of 5.03, 26 rotatable bonds, 14 hydrogen bond donors, and 53 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-(hydroxymethoxy)phenyl]-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-sulfinooxy-5-sulfophenyl)pyrazol-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-disulfonic acid is sourced from PubChem (CID 136503618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).