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

C134H120Br4N24O14S5 — CID 157325875

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

4-bromo-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;ethyl 4-bromo-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;methyl 4-bromo-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;methylsulfanylmethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (PubChem CID 157325875) has the molecular formula C134H120Br4N24O14S5 and a molecular weight of 2770.54 g/mol. Its IUPAC name is 4-bromo-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;ethyl 4-bromo-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;methyl 4-bromo-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;methylsulfanylmethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 4-bromo-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;ethyl 4-bromo-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;methyl 4-bromo-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;methylsulfanylmethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
• PubChem CID: 157325875
• Molecular Formula: C134H120Br4N24O14S5
• Molecular Weight: 2770.54 g/mol
• Exact Mass: 2764.48
• IUPAC Name: 4-bromo-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;ethyl 4-bromo-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;methyl 4-bromo-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;methylsulfanylmethyl 4-bromo-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)c1nn(-c2ccccc2C(C)C)c(-c2nc(-c3cccc(C)c3)ns2)c1Br.COC(=O)c1cc(-c2nc(-c3cccc(C)c3)no2)n(-c2ccccc2C(C)C)n1.COC(=O)c1nn(-c2ccccc2C)c(-c2nc(-c3cccc(C)c3)ns2)c1Br.CSCOC(=O)c1nn(-c2ccccc2C(C)C)c(-c2nc(-c3cccc(C)c3)ns2)c1Br.Cc1cccc(-c2nsc(-c3c(Br)c(C(=O)O)nn3-c3ccccc3C)n2)c1
• InChI: InChI=1S/C24H23BrN4O2S2.C24H23BrN4O2S.C23H22N4O3.C22H20N4O3.C21H17BrN4O2S.C20H15BrN4O2S/c1-14(2)17-10-5-6-11-18(17)29-21(19(25)20(27-29)24(30)31-13-32-4)23-26-22(28-33-23)16-9-7-8-15(3)12-16;1-5-31-24(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;1-14(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;1-12-7-6-9-14(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;1-11-6-5-8-13(10-11)18-22-19(28-24-18)17-15(21)16(20(26)27)23-25(17)14-9-4-3-7-12(14)2/h5-12,14H,13H2,1-4H3;6-14H,5H2,1-4H3;5-14H,1-4H3;5-13H,4H2,1-3H3;4-11H,1-3H3;3-10H,1-2H3,(H,26,27)
• InChIKey: BESDZYPOKQZKEI-UHFFFAOYSA-N
• XLogP: 32.71
• TPSA: 456.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2770.54
LogP ≤ 5	32.71
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 4-bromo-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;ethyl 4-bromo-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;methyl 4-bromo-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;methylsulfanylmethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?

The IUPAC name of 4-bromo-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;ethyl 4-bromo-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;methyl 4-bromo-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;methylsulfanylmethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (CID 157325875) is 4-bromo-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;ethyl 4-bromo-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;methyl 4-bromo-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;methylsulfanylmethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate.

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

The canonical SMILES for 4-bromo-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;ethyl 4-bromo-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;methyl 4-bromo-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;methylsulfanylmethyl 4-bromo-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)c1nn(-c2ccccc2C(C)C)c(-c2nc(-c3cccc(C)c3)ns2)c1Br.COC(=O)c1cc(-c2nc(-c3cccc(C)c3)no2)n(-c2ccccc2C(C)C)n1.COC(=O)c1nn(-c2ccccc2C)c(-c2nc(-c3cccc(C)c3)ns2)c1Br.CSCOC(=O)c1nn(-c2ccccc2C(C)C)c(-c2nc(-c3cccc(C)c3)ns2)c1Br.Cc1cccc(-c2nsc(-c3c(Br)c(C(=O)O)nn3-c3ccccc3C)n2)c1.

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

The InChIKey is BESDZYPOKQZKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O2S2.C24H23BrN4O2S.C23H22N4O3.C22H20N4O3.C21H17BrN4O2S.C20H15BrN4O2S/c1-14(2)17-10-5-6-11-18(17)29-21(19(25)20(27-29)24(30)31-13-32-4)23-26-22(28-33-23)16-9-7-8-15(3)12-16;1-5-31-24(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;1-14(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;1-12-7-6-9-14(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;1-11-6-5-8-13(10-11)18-22-19(28-24-18)17-15(21)16(20(26)27)23-25(17)14-9-4-3-7-12(14)2/h5-12,14H,13H2,1-4H3;6-14H,5H2,1-4H3;5-14H,1-4H3;5-13H,4H2,1-3H3;4-11H,1-3H3;3-10H,1-2H3,(H,26,27).

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

4-bromo-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;ethyl 4-bromo-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;methyl 4-bromo-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;methylsulfanylmethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate has a molecular weight of 2770.54 g/mol, XLogP of 32.71, 31 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxylic acid;ethyl 4-bromo-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;methyl 4-bromo-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;methylsulfanylmethyl 4-bromo-5-[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 157325875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).