5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

C47H33N19O9 — CID 135999923

About 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 135999923) has the molecular formula C47H33N19O9 and a molecular weight of 1007.90 g/mol. Its IUPAC name is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 135999923
• Molecular Formula: C47H33N19O9
• Molecular Weight: 1007.90 g/mol
• Exact Mass: 1007.27
• IUPAC Name: 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
• SMILES: [C-]#[N+]c1c(-c2ccccc2)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)c(-c5ccccc5)nn4-c4cc(OCO)cc(C(=O)O)c4)c3N)n2)c1N
• InChI: InChI=1S/C47H33N19O9/c1-22-33(55-57-40-32(20-48)35(24-10-6-4-7-11-24)61-63(40)30-17-28(44(72)73)18-31(19-30)75-21-67)38(49)65(59-22)45-52-46(54-47(74)53-45)66-39(50)34(23(2)60-66)56-58-41-37(51-3)36(25-12-8-5-9-13-25)62-64(41)29-15-26(42(68)69)14-27(16-29)43(70)71/h4-19,67H,21,49-50H2,1-2H3,(H,68,69)(H,70,71)(H,72,73)(H,52,53,54,74)/b57-55+,58-56+
• InChIKey: BOUDPSSIECUIOK-NCCSDIRBSA-N
• XLogP: 7.11
• TPSA: 401.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1007.90
LogP ≤ 5	7.11
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 135999923) is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-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-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is [C-]#[N+]c1c(-c2ccccc2)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)c(-c5ccccc5)nn4-c4cc(OCO)cc(C(=O)O)c4)c3N)n2)c1N.

What is the InChIKey of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is BOUDPSSIECUIOK-NCCSDIRBSA-N. The full InChI is InChI=1S/C47H33N19O9/c1-22-33(55-57-40-32(20-48)35(24-10-6-4-7-11-24)61-63(40)30-17-28(44(72)73)18-31(19-30)75-21-67)38(49)65(59-22)45-52-46(54-47(74)53-45)66-39(50)34(23(2)60-66)56-58-41-37(51-3)36(25-12-8-5-9-13-25)62-64(41)29-15-26(42(68)69)14-27(16-29)43(70)71/h4-19,67H,21,49-50H2,1-2H3,(H,68,69)(H,70,71)(H,72,73)(H,52,53,54,74)/b57-55+,58-56+.

What are the key properties of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 1007.90 g/mol, XLogP of 7.11, 15 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-4-[[1-[3-carboxy-5-(hydroxymethoxy)phenyl]-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135999923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).