methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate

C33H29N17O5 — CID 135979365

About methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 135979365) has the molecular formula C33H29N17O5 and a molecular weight of 743.71 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
• PubChem CID: 135979365
• Molecular Formula: C33H29N17O5
• Molecular Weight: 743.71 g/mol
• Exact Mass: 743.25
• IUPAC Name: methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4-c4ccccc4)c3N)n2)c1N
• InChI: InChI=1S/C33H29N17O5/c1-17-24(41-43-28-21(23(52)16-51)14-36-47(28)19-10-6-4-7-11-19)26(34)49(45-17)31-38-32(40-33(54)39-31)50-27(35)25(18(2)46-50)42-44-29-22(30(53)55-3)15-37-48(29)20-12-8-5-9-13-20/h4-15,51H,16,34-35H2,1-3H3,(H,38,39,40,54)/b43-41+,44-42+
• InChIKey: QZCQDXBLYIRLAB-CHQNLTHESA-N
• XLogP: 3.89
• TPSA: 295.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.71
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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 methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (CID 135979365) is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4-c4ccccc4)c3N)n2)c1N.

What is the InChIKey of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

The InChIKey is QZCQDXBLYIRLAB-CHQNLTHESA-N. The full InChI is InChI=1S/C33H29N17O5/c1-17-24(41-43-28-21(23(52)16-51)14-36-47(28)19-10-6-4-7-11-19)26(34)49(45-17)31-38-32(40-33(54)39-31)50-27(35)25(18(2)46-50)42-44-29-22(30(53)55-3)15-37-48(29)20-12-8-5-9-13-20/h4-15,51H,16,34-35H2,1-3H3,(H,38,39,40,54)/b43-41+,44-42+.

What are the key properties of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 743.71 g/mol, XLogP of 3.89, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135979365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).