ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate

C134H124N24O14S5 — CID 157092024

About ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate

ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (PubChem CID 157092024) has the molecular formula C134H124N24O14S5 and a molecular weight of 2454.95 g/mol. Its IUPAC name is ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
• PubChem CID: 157092024
• Molecular Formula: C134H124N24O14S5
• Molecular Weight: 2454.95 g/mol
• Exact Mass: 2452.83
• IUPAC Name: ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2nc(-c3cccc(C)c3)no2)n(-c2ccccc2C)n1.CCOC(=O)c1cc(-c2nc(-c3cccc(C)c3)ns2)n(-c2ccccc2C(C)C)n1.COC(=O)c1cc(-c2nc(-c3cccc(C)c3)no2)n(-c2ccccc2C(C)C)n1.COC(=O)c1cc(-c2nc(-c3cccc(C)c3)ns2)n(-c2ccccc2C)n1.CSCOC(=O)c1cc(-c2nc(-c3cccc(C)c3)ns2)n(-c2ccccc2C(C)C)n1.Cc1cccc(-c2nsc(-c3cc(C(=O)O)nn3-c3ccccc3C)n2)c1
• InChI: InChI=1S/C24H24N4O2S2.C24H24N4O2S.C23H22N4O3.C22H20N4O3.C21H18N4O2S.C20H16N4O2S/c1-15(2)18-10-5-6-11-20(18)28-21(13-19(26-28)24(29)30-14-31-4)23-25-22(27-32-23)17-9-7-8-16(3)12-17;1-5-30-24(29)19-14-21(28(26-19)20-12-7-6-11-18(20)15(2)3)23-25-22(27-31-23)17-10-8-9-16(4)13-17;1-14(2)17-10-5-6-11-19(17)27-20(13-18(25-27)23(28)29-4)22-24-21(26-30-22)16-9-7-8-15(3)12-16;1-4-28-22(27)17-13-19(26(24-17)18-11-6-5-9-15(18)3)21-23-20(25-29-21)16-10-7-8-14(2)12-16;1-13-7-6-9-15(11-13)19-22-20(28-24-19)18-12-16(21(26)27-3)23-25(18)17-10-5-4-8-14(17)2;1-12-6-5-8-14(10-12)18-21-19(27-23-18)17-11-15(20(25)26)22-24(17)16-9-4-3-7-13(16)2/h5-13,15H,14H2,1-4H3;6-15H,5H2,1-4H3;5-14H,1-4H3;5-13H,4H2,1-3H3;4-12H,1-3H3;3-11H,1-2H3,(H,25,26)
• InChIKey: AETSQEVNTMGADO-UHFFFAOYSA-N
• XLogP: 29.66
• TPSA: 456.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2454.95
LogP ≤ 5	29.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	42

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 ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (CID 157092024) is ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2nc(-c3cccc(C)c3)no2)n(-c2ccccc2C)n1.CCOC(=O)c1cc(-c2nc(-c3cccc(C)c3)ns2)n(-c2ccccc2C(C)C)n1.COC(=O)c1cc(-c2nc(-c3cccc(C)c3)no2)n(-c2ccccc2C(C)C)n1.COC(=O)c1cc(-c2nc(-c3cccc(C)c3)ns2)n(-c2ccccc2C)n1.CSCOC(=O)c1cc(-c2nc(-c3cccc(C)c3)ns2)n(-c2ccccc2C(C)C)n1.Cc1cccc(-c2nsc(-c3cc(C(=O)O)nn3-c3ccccc3C)n2)c1.

What is the InChIKey of ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?

The InChIKey is AETSQEVNTMGADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S2.C24H24N4O2S.C23H22N4O3.C22H20N4O3.C21H18N4O2S.C20H16N4O2S/c1-15(2)18-10-5-6-11-20(18)28-21(13-19(26-28)24(29)30-14-31-4)23-25-22(27-32-23)17-9-7-8-16(3)12-17;1-5-30-24(29)19-14-21(28(26-19)20-12-7-6-11-18(20)15(2)3)23-25-22(27-31-23)17-10-8-9-16(4)13-17;1-14(2)17-10-5-6-11-19(17)27-20(13-18(25-27)23(28)29-4)22-24-21(26-30-22)16-9-7-8-15(3)12-16;1-4-28-22(27)17-13-19(26(24-17)18-11-6-5-9-15(18)3)21-23-20(25-29-21)16-10-7-8-14(2)12-16;1-13-7-6-9-15(11-13)19-22-20(28-24-19)18-12-16(21(26)27-3)23-25(18)17-10-5-4-8-14(17)2;1-12-6-5-8-14(10-12)18-21-19(27-23-18)17-11-15(20(25)26)22-24(17)16-9-4-3-7-13(16)2/h5-13,15H,14H2,1-4H3;6-15H,5H2,1-4H3;5-14H,1-4H3;5-13H,4H2,1-3H3;4-12H,1-3H3;3-11H,1-2H3,(H,25,26).

What are the key properties of ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?

ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate has a molecular weight of 2454.95 g/mol, XLogP of 29.66, 31 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate;ethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 157092024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).