ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate

C76H61N15O10S4 — CID 162088179

About ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate

ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate (PubChem CID 162088179) has the molecular formula C76H61N15O10S4 and a molecular weight of 1472.69 g/mol. Its IUPAC name is ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate
• PubChem CID: 162088179
• Molecular Formula: C76H61N15O10S4
• Molecular Weight: 1472.69 g/mol
• Exact Mass: 1471.36
• IUPAC Name: ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate
• SMILES: CCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3nc(-c4ccccc4)c(C)s3)c2=O)cc1.CCOC(=O)c1ccccc1/N=N/c1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.O=C(COC(=O)c1ccccc1/N=N/c1c(-c2cccs2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O)c1ccccc1
• InChI: InChI=1S/C31H21N5O4S2.C23H21N5O3S.C22H19N5O3S/c37-25(21-12-5-2-6-13-21)18-40-30(39)22-14-7-8-15-23(22)33-34-28-27(26-16-9-17-41-26)35-36(29(28)38)31-32-24(19-42-31)20-10-3-1-4-11-20;1-4-31-22(30)17-10-12-18(13-11-17)25-26-19-14(2)27-28(21(19)29)23-24-20(15(3)32-23)16-8-6-5-7-9-16;1-3-30-21(29)16-11-7-8-12-17(16)24-25-19-14(2)26-27(20(19)28)22-23-18(13-31-22)15-9-5-4-6-10-15/h1-17,19,35H,18H2;5-13,27H,4H2,1-3H3;4-13,26H,3H2,1-2H3/b34-33+;26-25+;25-24+
• InChIKey: FJVZNFHXDRSRCI-FQHIYTGZSA-N
• XLogP: 18.16
• TPSA: 322.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.69
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate?

The IUPAC name of ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate (CID 162088179) is ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate.

What is the SMILES notation for ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate?

The canonical SMILES for ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3nc(-c4ccccc4)c(C)s3)c2=O)cc1.CCOC(=O)c1ccccc1/N=N/c1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.O=C(COC(=O)c1ccccc1/N=N/c1c(-c2cccs2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O)c1ccccc1.

What is the InChIKey of ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate?

The InChIKey is FJVZNFHXDRSRCI-FQHIYTGZSA-N. The full InChI is InChI=1S/C31H21N5O4S2.C23H21N5O3S.C22H19N5O3S/c37-25(21-12-5-2-6-13-21)18-40-30(39)22-14-7-8-15-23(22)33-34-28-27(26-16-9-17-41-26)35-36(29(28)38)31-32-24(19-42-31)20-10-3-1-4-11-20;1-4-31-22(30)17-10-12-18(13-11-17)25-26-19-14(2)27-28(21(19)29)23-24-20(15(3)32-23)16-8-6-5-7-9-16;1-3-30-21(29)16-11-7-8-12-17(16)24-25-19-14(2)26-27(20(19)28)22-23-18(13-31-22)15-9-5-4-6-10-15/h1-17,19,35H,18H2;5-13,27H,4H2,1-3H3;4-13,26H,3H2,1-2H3/b34-33+;26-25+;25-24+.

What are the key properties of ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate?

ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate has a molecular weight of 1472.69 g/mol, XLogP of 18.16, 21 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate;ethyl 2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate;phenacyl 2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 162088179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).