2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate

C46H62N12O4 — CID 136632105

IUPAC2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate
SMILESCCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)C)nn(-c3cc(-n4nc(C(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)ncn3)c2N)c1
InChIInChI=1S/C46H62N12O4/c1-9-13-17-31(11-3)26-61-45(59)33-19-15-21-35(23-33)51-53-41-39(29(5)6)55-57(43(41)47)37-25-38(50-28-49-37)58-44(48)42(40(56-58)30(7)8)54-52-36-22-16-20-34(24-36)46(60)62-27-32(12-4)18-14-10-2/h15-16,19-25,28-32H,9-14,17-18,26-27,47-48H2,1-8H3/b53-51+,54-52+
InChIKeyADMCRDXCSAOTSD-NQOGYPPHSA-N
MW847.08 g/mol
LogP11.84
Rot. Bonds22

About 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate

2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate (PubChem CID 136632105) has the molecular formula C46H62N12O4 and a molecular weight of 847.08 g/mol. Its IUPAC name is 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate
PubChem CID136632105
Molecular FormulaC46H62N12O4
Molecular Weight847.08 g/mol
Exact Mass846.50
IUPAC Name2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate
SMILESCCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)C)nn(-c3cc(-n4nc(C(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)ncn3)c2N)c1
InChIInChI=1S/C46H62N12O4/c1-9-13-17-31(11-3)26-61-45(59)33-19-15-21-35(23-33)51-53-41-39(29(5)6)55-57(43(41)47)37-25-38(50-28-49-37)58-44(48)42(40(56-58)30(7)8)54-52-36-22-16-20-34(24-36)46(60)62-27-32(12-4)18-14-10-2/h15-16,19-25,28-32H,9-14,17-18,26-27,47-48H2,1-8H3/b53-51+,54-52+
InChIKeyADMCRDXCSAOTSD-NQOGYPPHSA-N
XLogP11.84
TPSA215.50 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.08
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate (CID 136632105) is 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate is CCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)C)nn(-c3cc(-n4nc(C(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)ncn3)c2N)c1.
What is the InChIKey of 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate?
The InChIKey is ADMCRDXCSAOTSD-NQOGYPPHSA-N. The full InChI is InChI=1S/C46H62N12O4/c1-9-13-17-31(11-3)26-61-45(59)33-19-15-21-35(23-33)51-53-41-39(29(5)6)55-57(43(41)47)37-25-38(50-28-49-37)58-44(48)42(40(56-58)30(7)8)54-52-36-22-16-20-34(24-36)46(60)62-27-32(12-4)18-14-10-2/h15-16,19-25,28-32H,9-14,17-18,26-27,47-48H2,1-8H3/b53-51+,54-52+.
What are the key properties of 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate?
2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate has a molecular weight of 847.08 g/mol, XLogP of 11.84, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 136632105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).