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

C36H34N16O4 — CID 135979357

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

methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate (PubChem CID 135979357) has the molecular formula C36H34N16O4 and a molecular weight of 754.78 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate
• PubChem CID: 135979357
• Molecular Formula: C36H34N16O4
• Molecular Weight: 754.78 g/mol
• Exact Mass: 754.29
• IUPAC Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate
• SMILES: COC(=O)c1c(-c2ccccc2)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(-c5ccccc5)nn4C)c3N)ncn2)c1N
• InChI: InChI=1S/C36H34N16O4/c1-19-28(41-43-34-26(23(54)17-53)30(47-49(34)3)21-12-8-6-9-13-21)32(37)51(45-19)24-16-25(40-18-39-24)52-33(38)29(20(2)46-52)42-44-35-27(36(55)56-5)31(48-50(35)4)22-14-10-7-11-15-22/h6-16,18,53H,17,37-38H2,1-5H3/b43-41+,44-42+
• InChIKey: USVSKLPHJRAXRM-CHQNLTHESA-N
• XLogP: 5.22
• TPSA: 262.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.78
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate (CID 135979357) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate.

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

The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate is COC(=O)c1c(-c2ccccc2)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(-c5ccccc5)nn4C)c3N)ncn2)c1N.

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

The InChIKey is USVSKLPHJRAXRM-CHQNLTHESA-N. The full InChI is InChI=1S/C36H34N16O4/c1-19-28(41-43-34-26(23(54)17-53)30(47-49(34)3)21-12-8-6-9-13-21)32(37)51(45-19)24-16-25(40-18-39-24)52-33(38)29(20(2)46-52)42-44-35-27(36(55)56-5)31(48-50(35)4)22-14-10-7-11-15-22/h6-16,18,53H,17,37-38H2,1-5H3/b43-41+,44-42+.

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

methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate has a molecular weight of 754.78 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135979357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).