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

C122H132BrClN30O19S3 — CID 158502583

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

2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-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-[4-chloro-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate (PubChem CID 158502583) has the molecular formula C122H132BrClN30O19S3 and a molecular weight of 2534.15 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-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-[4-chloro-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-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-[4-chloro-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate
• PubChem CID: 158502583
• Molecular Formula: C122H132BrClN30O19S3
• Molecular Weight: 2534.15 g/mol
• Exact Mass: 2530.83
• IUPAC Name: 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-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-[4-chloro-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate
• SMILES: CCN(CC)CCOC(=O)Cn1nc(C)cc1-c1noc(-c2cccc(C)c2)n1.CCOC(=O)Cn1nc(C)c(Br)c1-c1nc(-c2cccc(C)c2)ns1.CCOC(=O)Cn1nc(C)cc1-c1noc(-c2cccc(C)c2)n1.COC(=O)Cn1nc(C)c(Cl)c1-c1nc(-c2cccc(C)c2)ns1.CSCOC(=O)Cn1nc(C)cc1-c1noc(-c2cccc(C)c2)n1.Cc1cccc(-c2nc(-c3cc(C)nn3CC(=O)O)no2)c1.Cc1cccc(-c2nc(-c3cc(C)nn3CC(=O)OCCN(C)C)no2)c1
• InChI: InChI=1S/C21H27N5O3.C19H23N5O3.C17H17BrN4O2S.C17H18N4O3S.C17H18N4O3.C16H15ClN4O2S.C15H14N4O3/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;1-13-6-5-7-15(10-13)19-20-18(22-27-19)16-11-14(2)21-24(16)12-17(25)26-9-8-23(3)4;1-4-24-13(23)9-22-15(14(18)11(3)20-22)17-19-16(21-25-17)12-7-5-6-10(2)8-12;1-11-5-4-6-13(7-11)17-18-16(20-24-17)14-8-12(2)19-21(14)9-15(22)23-10-25-3;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;1-9-5-4-6-11(7-9)15-18-16(24-20-15)14-13(17)10(2)19-21(14)8-12(22)23-3;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;5-7,10-11H,8-9,12H2,1-4H3;5-8H,4,9H2,1-3H3;4-8H,9-10H2,1-3H3;5-9H,4,10H2,1-3H3;4-7H,8H2,1-3H3;3-7H,8H2,1-2H3,(H,20,21)
• InChIKey: HKBOWRMXMSWILX-UHFFFAOYSA-N
• XLogP: 21.11
• TPSA: 572.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 51
• Rotatable Bonds: 40
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2534.15
LogP ≤ 5	21.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-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-[4-chloro-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate?

The IUPAC name of 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-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-[4-chloro-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate (CID 158502583) is 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-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-[4-chloro-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate.

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

The canonical SMILES for 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-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-[4-chloro-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate is CCN(CC)CCOC(=O)Cn1nc(C)cc1-c1noc(-c2cccc(C)c2)n1.CCOC(=O)Cn1nc(C)c(Br)c1-c1nc(-c2cccc(C)c2)ns1.CCOC(=O)Cn1nc(C)cc1-c1noc(-c2cccc(C)c2)n1.COC(=O)Cn1nc(C)c(Cl)c1-c1nc(-c2cccc(C)c2)ns1.CSCOC(=O)Cn1nc(C)cc1-c1noc(-c2cccc(C)c2)n1.Cc1cccc(-c2nc(-c3cc(C)nn3CC(=O)O)no2)c1.Cc1cccc(-c2nc(-c3cc(C)nn3CC(=O)OCCN(C)C)no2)c1.

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

The InChIKey is HKBOWRMXMSWILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.C19H23N5O3.C17H17BrN4O2S.C17H18N4O3S.C17H18N4O3.C16H15ClN4O2S.C15H14N4O3/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;1-13-6-5-7-15(10-13)19-20-18(22-27-19)16-11-14(2)21-24(16)12-17(25)26-9-8-23(3)4;1-4-24-13(23)9-22-15(14(18)11(3)20-22)17-19-16(21-25-17)12-7-5-6-10(2)8-12;1-11-5-4-6-13(7-11)17-18-16(20-24-17)14-8-12(2)19-21(14)9-15(22)23-10-25-3;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;1-9-5-4-6-11(7-9)15-18-16(24-20-15)14-13(17)10(2)19-21(14)8-12(22)23-3;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;5-7,10-11H,8-9,12H2,1-4H3;5-8H,4,9H2,1-3H3;4-8H,9-10H2,1-3H3;5-9H,4,10H2,1-3H3;4-7H,8H2,1-3H3;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-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-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-[4-chloro-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate?

2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-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-[4-chloro-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate has a molecular weight of 2534.15 g/mol, XLogP of 21.11, 40 rotatable bonds, 1 hydrogen bond donors, and 51 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-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-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-[4-chloro-3-methyl-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazol-1-yl]acetate;2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 158502583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).