2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid

C69H75N17O10S2 — CID 158319029

About 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid

2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 158319029) has the molecular formula C69H75N17O10S2 and a molecular weight of 1366.60 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 158319029
• Molecular Formula: C69H75N17O10S2
• Molecular Weight: 1366.60 g/mol
• Exact Mass: 1365.53
• IUPAC Name: 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid
• SMILES: CCN(CC)CCOC(=O)Cn1nc(C)cc1-c1nsc(-c2cccc(C)c2)n1.CCOC(=O)Cn1nc(C)cc1-c1noc(-c2cccc(C)c2)n1.COC(=O)Cn1nc(C)cc1-c1noc(-c2cccc(C)c2)n1.Cc1cccc(-c2nc(-c3cc(C)nn3CC(=O)O)ns2)c1
• InChI: InChI=1S/C21H27N5O2S.C17H18N4O3.C16H16N4O3.C15H14N4O2S/c1-5-25(6-2)10-11-28-19(27)14-26-18(13-16(4)23-26)20-22-21(29-24-20)17-9-7-8-15(3)12-17;1-4-23-15(22)10-21-14(9-12(3)19-21)16-18-17(24-20-16)13-7-5-6-11(2)8-13;1-10-5-4-6-12(7-10)16-17-15(19-23-16)13-8-11(2)18-20(13)9-14(21)22-3;1-9-4-3-5-11(6-9)15-16-14(18-22-15)12-7-10(2)17-19(12)8-13(20)21/h7-9,12-13H,5-6,10-11,14H2,1-4H3;5-9H,4,10H2,1-3H3;4-8H,9H2,1-3H3;3-7H,8H2,1-2H3,(H,20,21)
• InChIKey: GOPQKRWQDGDZDG-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 320.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.60
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid (CID 158319029) is 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid is CCN(CC)CCOC(=O)Cn1nc(C)cc1-c1nsc(-c2cccc(C)c2)n1.CCOC(=O)Cn1nc(C)cc1-c1noc(-c2cccc(C)c2)n1.COC(=O)Cn1nc(C)cc1-c1noc(-c2cccc(C)c2)n1.Cc1cccc(-c2nc(-c3cc(C)nn3CC(=O)O)ns2)c1.

What is the InChIKey of 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid?

The InChIKey is GOPQKRWQDGDZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S.C17H18N4O3.C16H16N4O3.C15H14N4O2S/c1-5-25(6-2)10-11-28-19(27)14-26-18(13-16(4)23-26)20-22-21(29-24-20)17-9-7-8-15(3)12-17;1-4-23-15(22)10-21-14(9-12(3)19-21)16-18-17(24-20-16)13-7-5-6-11(2)8-13;1-10-5-4-6-12(7-10)16-17-15(19-23-16)13-8-11(2)18-20(13)9-14(21)22-3;1-9-4-3-5-11(6-9)15-16-14(18-22-15)12-7-10(2)17-19(12)8-13(20)21/h7-9,12-13H,5-6,10-11,14H2,1-4H3;5-9H,4,10H2,1-3H3;4-8H,9H2,1-3H3;3-7H,8H2,1-2H3,(H,20,21).

What are the key properties of 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid?

2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 1366.60 g/mol, XLogP of 11.51, 22 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 158319029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).