methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(3-hydroxyprop-1-en-2-yl)-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

C34H31N17O4 — CID 135979241

About methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(3-hydroxyprop-1-en-2-yl)-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-(3-hydroxyprop-1-en-2-yl)-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 135979241) has the molecular formula C34H31N17O4 and a molecular weight of 741.74 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(3-hydroxyprop-1-en-2-yl)-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-(3-hydroxyprop-1-en-2-yl)-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: 135979241
• Molecular Formula: C34H31N17O4
• Molecular Weight: 741.74 g/mol
• Exact Mass: 741.27
• IUPAC Name: methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(3-hydroxyprop-1-en-2-yl)-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: C=C(CO)c1cnn(-c2ccccc2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)n2)c1N
• InChI: InChI=1S/C34H31N17O4/c1-18(17-52)23-15-37-48(21-11-7-5-8-12-21)29(23)44-42-25-19(2)46-50(27(25)35)32-39-33(41-34(54)40-32)51-28(36)26(20(3)47-51)43-45-30-24(31(53)55-4)16-38-49(30)22-13-9-6-10-14-22/h5-16,52H,1,17,35-36H2,2-4H3,(H,39,40,41,54)/b44-42+,45-43+
• InChIKey: SLVBVXAGXTZFCE-NIOMPGPNSA-N
• XLogP: 4.72
• TPSA: 278.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.74
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
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-(3-hydroxyprop-1-en-2-yl)-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-(3-hydroxyprop-1-en-2-yl)-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 135979241) is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(3-hydroxyprop-1-en-2-yl)-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-(3-hydroxyprop-1-en-2-yl)-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-(3-hydroxyprop-1-en-2-yl)-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 C=C(CO)c1cnn(-c2ccccc2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)n2)c1N.

What is the InChIKey of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(3-hydroxyprop-1-en-2-yl)-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 SLVBVXAGXTZFCE-NIOMPGPNSA-N. The full InChI is InChI=1S/C34H31N17O4/c1-18(17-52)23-15-37-48(21-11-7-5-8-12-21)29(23)44-42-25-19(2)46-50(27(25)35)32-39-33(41-34(54)40-32)51-28(36)26(20(3)47-51)43-45-30-24(31(53)55-4)16-38-49(30)22-13-9-6-10-14-22/h5-16,52H,1,17,35-36H2,2-4H3,(H,39,40,41,54)/b44-42+,45-43+.

What are the key properties of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(3-hydroxyprop-1-en-2-yl)-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-(3-hydroxyprop-1-en-2-yl)-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 741.74 g/mol, XLogP of 4.72, 11 rotatable bonds, 4 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-(3-hydroxyprop-1-en-2-yl)-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 135979241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).