methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate

C21H21N17O5 — CID 136597672

About methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate

methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate (PubChem CID 136597672) has the molecular formula C21H21N17O5 and a molecular weight of 591.51 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate
• PubChem CID: 136597672
• Molecular Formula: C21H21N17O5
• Molecular Weight: 591.51 g/mol
• Exact Mass: 591.19
• IUPAC Name: methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate
• SMILES: COC(=O)c1cn[nH]c1/N=N/c1c(C)nn(-c2nc(-n3nc(C)c(/N=N/c4[nH]ncc4C(=O)OC)c3N)[nH]c(=O)n2)c1N
• InChI: InChI=1S/C21H21N17O5/c1-7-11(29-33-15-9(5-24-31-15)17(39)42-3)13(22)37(35-7)19-26-20(28-21(41)27-19)38-14(23)12(8(2)36-38)30-34-16-10(6-25-32-16)18(40)43-4/h5-6H,22-23H2,1-4H3,(H,24,31)(H,25,32)(H,26,27,28,41)/b33-29+,34-30+
• InChIKey: HGKHSPQOZOCTMR-BNRZXNFUSA-N
• XLogP: 1.17
• TPSA: 305.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate (CID 136597672) is methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate is COC(=O)c1cn[nH]c1/N=N/c1c(C)nn(-c2nc(-n3nc(C)c(/N=N/c4[nH]ncc4C(=O)OC)c3N)[nH]c(=O)n2)c1N.

What is the InChIKey of methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

The InChIKey is HGKHSPQOZOCTMR-BNRZXNFUSA-N. The full InChI is InChI=1S/C21H21N17O5/c1-7-11(29-33-15-9(5-24-31-15)17(39)42-3)13(22)37(35-7)19-26-20(28-21(41)27-19)38-14(23)12(8(2)36-38)30-34-16-10(6-25-32-16)18(40)43-4/h5-6H,22-23H2,1-4H3,(H,24,31)(H,25,32)(H,26,27,28,41)/b33-29+,34-30+.

What are the key properties of methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate has a molecular weight of 591.51 g/mol, XLogP of 1.17, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 136597672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).