5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

C53H43N19O9 — CID 89269503

About 5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 89269503) has the molecular formula C53H43N19O9 and a molecular weight of 1090.05 g/mol. Its IUPAC name is 5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 89269503
• Molecular Formula: C53H43N19O9
• Molecular Weight: 1090.05 g/mol
• Exact Mass: 1089.35
• IUPAC Name: 5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
• SMILES: CCCCc1nn(-c2nc(O)nc(-n3nc(CCCC)c(/N=N/c4c(C#N)c(-c5ccccc5)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1cc(C(=O)O)cc(C(=O)O)c1
• InChI: InChI=1S/C53H43N19O9/c1-3-5-17-37-41(61-63-45-35(25-54)39(27-13-9-7-10-14-27)67-69(45)33-21-29(47(73)74)19-30(22-33)48(75)76)43(56)71(65-37)51-58-52(60-53(81)59-51)72-44(57)42(38(66-72)18-6-4-2)62-64-46-36(26-55)40(28-15-11-8-12-16-28)68-70(46)34-23-31(49(77)78)20-32(24-34)50(79)80/h7-16,19-24H,3-6,17-18,56-57H2,1-2H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,58,59,60,81)/b63-61+,64-62+
• InChIKey: FUEBMQFXNMZNQZ-DOTBRBQPSA-N
• XLogP: 8.87
• TPSA: 428.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1090.05
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 89269503) is 5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is CCCCc1nn(-c2nc(O)nc(-n3nc(CCCC)c(/N=N/c4c(C#N)c(-c5ccccc5)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1cc(C(=O)O)cc(C(=O)O)c1.

What is the InChIKey of 5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is FUEBMQFXNMZNQZ-DOTBRBQPSA-N. The full InChI is InChI=1S/C53H43N19O9/c1-3-5-17-37-41(61-63-45-35(25-54)39(27-13-9-7-10-14-27)67-69(45)33-21-29(47(73)74)19-30(22-33)48(75)76)43(56)71(65-37)51-58-52(60-53(81)59-51)72-44(57)42(38(66-72)18-6-4-2)62-64-46-36(26-55)40(28-15-11-8-12-16-28)68-70(46)34-23-31(49(77)78)20-32(24-34)50(79)80/h7-16,19-24H,3-6,17-18,56-57H2,1-2H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,58,59,60,81)/b63-61+,64-62+.

What are the key properties of 5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 1090.05 g/mol, XLogP of 8.87, 20 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-amino-1-[4-[5-amino-3-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-phenylpyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-butylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 89269503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).