ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C32H42N16O4 — CID 136608022

About ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 136608022) has the molecular formula C32H42N16O4 and a molecular weight of 714.80 g/mol. Its IUPAC name is ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• PubChem CID: 136608022
• Molecular Formula: C32H42N16O4
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.36
• IUPAC Name: ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• SMILES: CCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OCC)cnn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OCC)cnn1C
• InChI: InChI=1S/C32H42N16O4/c1-7-11-13-21-25(39-41-29-19(16-37-45(29)5)31(49)51-9-3)27(33)47(43-21)23-15-24(36-18-35-23)48-28(34)26(22(44-48)14-12-8-2)40-42-30-20(17-38-46(30)6)32(50)52-10-4/h15-18H,7-14,33-34H2,1-6H3/b41-39+,42-40+
• InChIKey: BUGXXGMTGXWBES-LMXNTIJMSA-N
• XLogP: 5.35
• TPSA: 251.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.80
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
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 ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The IUPAC name of ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 136608022) is ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is CCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OCC)cnn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OCC)cnn1C.

What is the InChIKey of ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The InChIKey is BUGXXGMTGXWBES-LMXNTIJMSA-N. The full InChI is InChI=1S/C32H42N16O4/c1-7-11-13-21-25(39-41-29-19(16-37-45(29)5)31(49)51-9-3)27(33)47(43-21)23-15-24(36-18-35-23)48-28(34)26(22(44-48)14-12-8-2)40-42-30-20(17-38-46(30)6)32(50)52-10-4/h15-18H,7-14,33-34H2,1-6H3/b41-39+,42-40+.

What are the key properties of ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 714.80 g/mol, XLogP of 5.35, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 136608022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).