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

C26H31N17O4 — CID 135979250

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

methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979250) has the molecular formula C26H31N17O4 and a molecular weight of 645.65 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• PubChem CID: 135979250
• Molecular Formula: C26H31N17O4
• Molecular Weight: 645.65 g/mol
• Exact Mass: 645.27
• IUPAC Name: methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(C(C)C)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N
• InChI: InChI=1S/C26H31N17O4/c1-11(2)21-31-25(42-19(27)17(12(3)38-42)34-36-22-14(16(45)10-44)8-29-40(22)5)33-26(32-21)43-20(28)18(13(4)39-43)35-37-23-15(24(46)47-7)9-30-41(23)6/h8-9,11,44H,10,27-28H2,1-7H3/b36-34+,37-35+
• InChIKey: ZZOCSAWCZWUUMR-VHJMTFITSA-N
• XLogP: 2.41
• TPSA: 275.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.65
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979250) is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

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

The canonical SMILES for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(C(C)C)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N.

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

The InChIKey is ZZOCSAWCZWUUMR-VHJMTFITSA-N. The full InChI is InChI=1S/C26H31N17O4/c1-11(2)21-31-25(42-19(27)17(12(3)38-42)34-36-22-14(16(45)10-44)8-29-40(22)5)33-26(32-21)43-20(28)18(13(4)39-43)35-37-23-15(24(46)47-7)9-30-41(23)6/h8-9,11,44H,10,27-28H2,1-7H3/b36-34+,37-35+.

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

methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 645.65 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 21 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-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).