methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate

C40H45N17O5 — CID 136591254

About methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 136591254) has the molecular formula C40H45N17O5 and a molecular weight of 843.91 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
• PubChem CID: 136591254
• Molecular Formula: C40H45N17O5
• Molecular Weight: 843.91 g/mol
• Exact Mass: 843.38
• IUPAC Name: methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(C(C)(C)C)nn(C2=NC(n3nc(C(C)(C)C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)N=C(OC)N2)c1N
• InChI: InChI=1S/C40H45N17O5/c1-39(2,3)28-26(48-50-32-24(34(58)60-7)20-43-54(32)22-16-12-10-13-17-22)30(41)56(52-28)36-45-37(47-38(46-36)62-9)57-31(42)27(29(53-57)40(4,5)6)49-51-33-25(35(59)61-8)21-44-55(33)23-18-14-11-15-19-23/h10-21,36H,41-42H2,1-9H3,(H,45,46,47)/b50-48+,51-49+
• InChIKey: ZXDKMIYYQYYFFQ-BSLTZQBWSA-N
• XLogP: 6.58
• TPSA: 271.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.91
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
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-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (CID 136591254) is methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(C(C)(C)C)nn(C2=NC(n3nc(C(C)(C)C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)N=C(OC)N2)c1N.

What is the InChIKey of methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

The InChIKey is ZXDKMIYYQYYFFQ-BSLTZQBWSA-N. The full InChI is InChI=1S/C40H45N17O5/c1-39(2,3)28-26(48-50-32-24(34(58)60-7)20-43-54(32)22-16-12-10-13-17-22)30(41)56(52-28)36-45-37(47-38(46-36)62-9)57-31(42)27(29(53-57)40(4,5)6)49-51-33-25(35(59)61-8)21-44-55(33)23-18-14-11-15-19-23/h10-21,36H,41-42H2,1-9H3,(H,45,46,47)/b50-48+,51-49+.

What are the key properties of methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 843.91 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-amino-1-[2-[5-amino-3-tert-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,4-dihydro-1,3,5-triazin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 136591254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).