methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate

C70H62N34O8 — CID 136621940

About methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 136621940) has the molecular formula C70H62N34O8 and a molecular weight of 1507.50 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate
• PubChem CID: 136621940
• Molecular Formula: C70H62N34O8
• Molecular Weight: 1507.50 g/mol
• Exact Mass: 1506.55
• IUPAC Name: methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate
• SMILES: COC(=O)c1c(-c2ccccc2)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)c(-c5ccccc5)nn4C)c3N)ncn2)c1N.COC(=O)c1c(-c2ccccn2)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)c(-c5ccccn5)nn4C)c3N)ncn2)c1N
• InChI: InChI=1S/C36H32N16O4.C34H30N18O4/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;1-17-26(41-43-32-24(21(54)15-53)28(47-49(32)3)19-10-6-8-12-37-19)30(35)51(45-17)22-14-23(40-16-39-22)52-31(36)27(18(2)46-52)42-44-33-25(34(55)56-5)29(48-50(33)4)20-11-7-9-13-38-20/h6-18H,37-38H2,1-5H3;6-16H,35-36H2,1-5H3/b2*43-41+,44-42+
• InChIKey: OPDMNYVDTLGOJP-GCQLDMBBSA-N
• XLogP: 9.65
• TPSA: 543.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 22
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.50
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate (CID 136621940) is methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate is COC(=O)c1c(-c2ccccc2)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)c(-c5ccccc5)nn4C)c3N)ncn2)c1N.COC(=O)c1c(-c2ccccn2)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)c(-c5ccccn5)nn4C)c3N)ncn2)c1N.

What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?

The InChIKey is OPDMNYVDTLGOJP-GCQLDMBBSA-N. The full InChI is InChI=1S/C36H32N16O4.C34H30N18O4/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;1-17-26(41-43-32-24(21(54)15-53)28(47-49(32)3)19-10-6-8-12-37-19)30(35)51(45-17)22-14-23(40-16-39-22)52-31(36)27(18(2)46-52)42-44-33-25(34(55)56-5)29(48-50(33)4)20-11-7-9-13-38-20/h6-18H,37-38H2,1-5H3;6-16H,35-36H2,1-5H3/b2*43-41+,44-42+.

What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?

methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 1507.50 g/mol, XLogP of 9.65, 22 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 136621940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).