diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

C49H51N19O9 — CID 135983829

IUPACdiethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
SMILES[C-]#[N+]c1cnn(-c2cc(C(=O)OCC)cc(C(=O)OCC)c2)c1/N=N/c1c(C(C)(C)C)nn(-c2nc(O)nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)OCC)cc(C(=O)OCC)c4)c3N)n2)c1N
InChIInChI=1S/C49H51N19O9/c1-12-74-41(69)25-16-26(42(70)75-13-2)19-30(18-25)65-39(29(22-50)23-54-65)61-59-33-35(48(5,6)7)63-67(37(33)51)45-56-46(58-47(73)57-45)68-38(52)34(36(64-68)49(8,9)10)60-62-40-32(53-11)24-55-66(40)31-20-27(43(71)76-14-3)17-28(21-31)44(72)77-15-4/h16-21,23-24H,12-15,51-52H2,1-10H3,(H,56,57,58,73)/b61-59+,62-60+
InChIKeyUIVQZJYZTIHKIN-SETLJMOUSA-N
MW1050.07 g/mol
LogP8.04
Rot. Bonds16

About diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 135983829) has the molecular formula C49H51N19O9 and a molecular weight of 1050.07 g/mol. Its IUPAC name is diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
PubChem CID135983829
Molecular FormulaC49H51N19O9
Molecular Weight1050.07 g/mol
Exact Mass1049.41
IUPAC Namediethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
SMILES[C-]#[N+]c1cnn(-c2cc(C(=O)OCC)cc(C(=O)OCC)c2)c1/N=N/c1c(C(C)(C)C)nn(-c2nc(O)nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)OCC)cc(C(=O)OCC)c4)c3N)n2)c1N
InChIInChI=1S/C49H51N19O9/c1-12-74-41(69)25-16-26(42(70)75-13-2)19-30(18-25)65-39(29(22-50)23-54-65)61-59-33-35(48(5,6)7)63-67(37(33)51)45-56-46(58-47(73)57-45)68-38(52)34(36(64-68)49(8,9)10)60-62-40-32(53-11)24-55-66(40)31-20-27(43(71)76-14-3)17-28(21-31)44(72)77-15-4/h16-21,23-24H,12-15,51-52H2,1-10H3,(H,56,57,58,73)/b61-59+,62-60+
InChIKeyUIVQZJYZTIHKIN-SETLJMOUSA-N
XLogP8.04
TPSA365.01 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.07
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 135983829) is diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is [C-]#[N+]c1cnn(-c2cc(C(=O)OCC)cc(C(=O)OCC)c2)c1/N=N/c1c(C(C)(C)C)nn(-c2nc(O)nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)OCC)cc(C(=O)OCC)c4)c3N)n2)c1N.
What is the InChIKey of diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is UIVQZJYZTIHKIN-SETLJMOUSA-N. The full InChI is InChI=1S/C49H51N19O9/c1-12-74-41(69)25-16-26(42(70)75-13-2)19-30(18-25)65-39(29(22-50)23-54-65)61-59-33-35(48(5,6)7)63-67(37(33)51)45-56-46(58-47(73)57-45)68-38(52)34(36(64-68)49(8,9)10)60-62-40-32(53-11)24-55-66(40)31-20-27(43(71)76-14-3)17-28(21-31)44(72)77-15-4/h16-21,23-24H,12-15,51-52H2,1-10H3,(H,56,57,58,73)/b61-59+,62-60+.
What are the key properties of diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 1050.07 g/mol, XLogP of 8.04, 16 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-[3,5-bis(ethoxycarbonyl)phenyl]-4-isocyanopyrazol-5-yl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135983829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).