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

C113H106N20O13S4 — CID 157370983

About 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;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;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-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 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]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;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (PubChem CID 157370983) has the molecular formula C113H106N20O13S4 and a molecular weight of 2080.49 g/mol. Its IUPAC name is 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;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;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 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;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;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
• PubChem CID: 157370983
• Molecular Formula: C113H106N20O13S4
• Molecular Weight: 2080.49 g/mol
• Exact Mass: 2078.71
• IUPAC Name: 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;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;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.COC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C)n1.CSCOC(=O)c1cc(-c2noc(-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/C24H24N4O3S.C24H24N4O3.C22H20N4O2S2.C22H20N4O2S.C21H18N4O3/c1-15(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;1-14-7-6-9-16(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;1-13-7-6-9-15(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/h5-13,15H,14H2,1-4H3;6-15H,5H2,1-4H3;4-12H,13H2,1-3H3;4-13H,1-3H3,(H,27,28);4-12H,1-3H3
• InChIKey: BJTKBSLCARKVGG-UHFFFAOYSA-N
• XLogP: 25.03
• TPSA: 399.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2080.49
LogP ≤ 5	25.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

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

The IUPAC name of 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;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;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (CID 157370983) is 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;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;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 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;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;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?

The canonical SMILES for 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;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;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.COC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2C)n1.CSCOC(=O)c1cc(-c2noc(-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 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;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;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?

The InChIKey is BJTKBSLCARKVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S.C24H24N4O3.C22H20N4O2S2.C22H20N4O2S.C21H18N4O3/c1-15(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;1-14-7-6-9-16(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;1-13-7-6-9-15(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/h5-13,15H,14H2,1-4H3;6-15H,5H2,1-4H3;4-12H,13H2,1-3H3;4-13H,1-3H3,(H,27,28);4-12H,1-3H3.

What are the key properties of 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;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;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-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 1-(2-methylphenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]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;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate has a molecular weight of 2080.49 g/mol, XLogP of 25.03, 28 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 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;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;methylsulfanylmethyl 5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 157370983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).