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

C134H122BrClN24O16S3 — CID 158597089

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

ethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 4-chloro-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (PubChem CID 158597089) has the molecular formula C134H122BrClN24O16S3 and a molecular weight of 2536.16 g/mol. Its IUPAC name is ethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 4-chloro-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 4-chloro-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
• PubChem CID: 158597089
• Molecular Formula: C134H122BrClN24O16S3
• Molecular Weight: 2536.16 g/mol
• Exact Mass: 2532.75
• IUPAC Name: ethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 4-chloro-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C(C)C)n1.CCOC(=O)c1nn(-c2ccccc2C(C)C)c(-c2nc(-c3cccc(C)c3)ns2)c1Br.COC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C)n1.COC(=O)c1nn(-c2ccccc2C)c(-c2nc(-c3cccc(C)c3)ns2)c1Cl.CSCOC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C(C)C)n1.Cc1cccc(-c2nc(-c3cc(C(=O)O)nn3-c3ccccc3C)no2)c1
• InChI: InChI=1S/C24H23BrN4O2S.C24H24N4O3S.C24H24N4O3.C21H17ClN4O2S.C21H18N4O3.C20H16N4O3/c1-5-31-24(30)20-19(25)21(29(27-20)18-12-7-6-11-17(18)14(2)3)23-26-22(28-32-23)16-10-8-9-15(4)13-16;1-15(2)18-10-5-6-11-20(18)28-21(13-19(26-28)24(29)30-14-32-4)22-25-23(31-27-22)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)22-25-23(31-27-22)17-10-8-9-16(4)13-17;1-12-7-6-9-14(11-12)19-23-20(29-25-19)18-16(22)17(21(27)28-3)24-26(18)15-10-5-4-8-13(15)2;1-13-7-6-9-15(11-13)20-22-19(24-28-20)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)19-21-18(23-27-19)17-11-15(20(25)26)22-24(17)16-9-4-3-7-13(16)2/h6-14H,5H2,1-4H3;5-13,15H,14H2,1-4H3;6-15H,5H2,1-4H3;4-11H,1-3H3;4-12H,1-3H3;3-11H,1-2H3,(H,25,26)
• InChIKey: HVDZVDQBWWNSNR-UHFFFAOYSA-N
• XLogP: 30.14
• TPSA: 482.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2536.16
LogP ≤ 5	30.14
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 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 4-chloro-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?

The IUPAC name of ethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 4-chloro-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (CID 158597089) is ethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 4-chloro-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate.

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

The canonical SMILES for ethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 4-chloro-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C(C)C)n1.CCOC(=O)c1nn(-c2ccccc2C(C)C)c(-c2nc(-c3cccc(C)c3)ns2)c1Br.COC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C)n1.COC(=O)c1nn(-c2ccccc2C)c(-c2nc(-c3cccc(C)c3)ns2)c1Cl.CSCOC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C(C)C)n1.Cc1cccc(-c2nc(-c3cc(C(=O)O)nn3-c3ccccc3C)no2)c1.

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

The InChIKey is HVDZVDQBWWNSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O2S.C24H24N4O3S.C24H24N4O3.C21H17ClN4O2S.C21H18N4O3.C20H16N4O3/c1-5-31-24(30)20-19(25)21(29(27-20)18-12-7-6-11-17(18)14(2)3)23-26-22(28-32-23)16-10-8-9-15(4)13-16;1-15(2)18-10-5-6-11-20(18)28-21(13-19(26-28)24(29)30-14-32-4)22-25-23(31-27-22)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)22-25-23(31-27-22)17-10-8-9-16(4)13-17;1-12-7-6-9-14(11-12)19-23-20(29-25-19)18-16(22)17(21(27)28-3)24-26(18)15-10-5-4-8-13(15)2;1-13-7-6-9-15(11-13)20-22-19(24-28-20)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)19-21-18(23-27-19)17-11-15(20(25)26)22-24(17)16-9-4-3-7-13(16)2/h6-14H,5H2,1-4H3;5-13,15H,14H2,1-4H3;6-15H,5H2,1-4H3;4-11H,1-3H3;4-12H,1-3H3;3-11H,1-2H3,(H,25,26).

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

ethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 4-chloro-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate has a molecular weight of 2536.16 g/mol, XLogP of 30.14, 31 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 4-chloro-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 158597089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).