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

C134H124N24O14S5 — CID 158892860

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

ethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate (PubChem CID 158892860) has the molecular formula C134H124N24O14S5 and a molecular weight of 2454.95 g/mol. Its IUPAC name is ethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate
• PubChem CID: 158892860
• Molecular Formula: C134H124N24O14S5
• Molecular Weight: 2454.95 g/mol
• Exact Mass: 2452.83
• IUPAC Name: ethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C(C)C)n1.CCOC(=O)c1cc(-c2nsc(-c3cccc(C)c3)n2)n(-c2ccccc2C)n1.COC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C)n1.COC(=O)c1cc(-c2nsc(-c3cccc(C)c3)n2)n(-c2ccccc2C(C)C)n1.CSCOC(=O)c1cc(-c2nsc(-c3cccc(C)c3)n2)n(-c2ccccc2C)n1.Cc1cccc(-c2nc(-c3cc(C(=O)O)nn3-c3ccccc3C(C)C)ns2)c1
• InChI: InChI=1S/C24H24N4O3.C23H22N4O2S.C22H20N4O2S2.2C22H20N4O2S.C21H18N4O3/c1-5-30-24(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;1-14(2)17-10-5-6-11-19(17)27-20(13-18(25-27)23(28)29-4)21-24-22(30-26-21)16-9-7-8-15(3)12-16;1-14-7-6-9-16(11-14)21-23-20(25-30-21)19-12-17(22(27)28-13-29-3)24-26(19)18-10-5-4-8-15(18)2;1-13(2)16-9-4-5-10-18(16)26-19(12-17(24-26)22(27)28)20-23-21(29-25-20)15-8-6-7-14(3)11-15;1-4-28-22(27)17-13-19(26(24-17)18-11-6-5-9-15(18)3)20-23-21(29-25-20)16-10-7-8-14(2)12-16;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/h6-15H,5H2,1-4H3;5-14H,1-4H3;4-12H,13H2,1-3H3;4-13H,1-3H3,(H,27,28);5-13H,4H2,1-3H3;4-12H,1-3H3
• InChIKey: JELLWBZBIKHDFN-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-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate (CID 158892860) is ethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate.

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

The canonical SMILES for ethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C(C)C)n1.CCOC(=O)c1cc(-c2nsc(-c3cccc(C)c3)n2)n(-c2ccccc2C)n1.COC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C)n1.COC(=O)c1cc(-c2nsc(-c3cccc(C)c3)n2)n(-c2ccccc2C(C)C)n1.CSCOC(=O)c1cc(-c2nsc(-c3cccc(C)c3)n2)n(-c2ccccc2C)n1.Cc1cccc(-c2nc(-c3cc(C(=O)O)nn3-c3ccccc3C(C)C)ns2)c1.

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

The InChIKey is JELLWBZBIKHDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.C23H22N4O2S.C22H20N4O2S2.2C22H20N4O2S.C21H18N4O3/c1-5-30-24(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;1-14(2)17-10-5-6-11-19(17)27-20(13-18(25-27)23(28)29-4)21-24-22(30-26-21)16-9-7-8-15(3)12-16;1-14-7-6-9-16(11-14)21-23-20(25-30-21)19-12-17(22(27)28-13-29-3)24-26(19)18-10-5-4-8-15(18)2;1-13(2)16-9-4-5-10-18(16)26-19(12-17(24-26)22(27)28)20-23-21(29-25-20)15-8-6-7-14(3)11-15;1-4-28-22(27)17-13-19(26(24-17)18-11-6-5-9-15(18)3)20-23-21(29-25-20)16-10-7-8-14(2)12-16;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/h6-15H,5H2,1-4H3;5-14H,1-4H3;4-12H,13H2,1-3H3;4-13H,1-3H3,(H,27,28);5-13H,4H2,1-3H3;4-12H,1-3H3.

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

ethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]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-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate;ethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;methyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate;5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 158892860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).