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

C109H98N20O14S2 — CID 158891244

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

ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-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;5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate (PubChem CID 158891244) has the molecular formula C109H98N20O14S2 and a molecular weight of 1976.24 g/mol. Its IUPAC name is ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-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;5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-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;5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate
• PubChem CID: 158891244
• Molecular Formula: C109H98N20O14S2
• Molecular Weight: 1976.24 g/mol
• Exact Mass: 1974.70
• IUPAC Name: ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-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;5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2nc(-c3cccc(C)c3)no2)n(-c2ccccc2C)n1.COC(=O)c1cc(-c2nc(-c3cccc(C)c3)no2)n(-c2ccccc2C(C)C)n1.CSCOC(=O)c1cc(-c2nc(-c3cccc(C)c3)no2)n(-c2ccccc2C)n1.Cc1cccc(-c2noc(-c3cc(C(=O)O)nn3-c3ccccc3C(C)C)n2)c1.Cc1cccc(-c2nsc(-c3cc(C(=O)O)nn3-c3ccccc3C)n2)c1
• InChI: InChI=1S/C23H22N4O3.C22H20N4O3S.2C22H20N4O3.C20H16N4O2S/c1-14(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;1-14-7-6-9-16(11-14)20-23-21(29-25-20)19-12-17(22(27)28-13-30-3)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)21-23-20(25-29-21)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)21-23-20(25-29-21)16-10-7-8-14(2)12-16;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/h5-14H,1-4H3;4-12H,13H2,1-3H3;4-13H,1-3H3,(H,27,28);5-13H,4H2,1-3H3;3-11H,1-2H3,(H,25,26)
• InChIKey: JEGMBMSMWGQRRF-UHFFFAOYSA-N
• XLogP: 22.97
• TPSA: 424.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.24
LogP ≤ 5	22.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

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

The IUPAC name of ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-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;5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate (CID 158891244) is ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-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;5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]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;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;5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate?

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

The InChIKey is JEGMBMSMWGQRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3.C22H20N4O3S.2C22H20N4O3.C20H16N4O2S/c1-14(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;1-14-7-6-9-16(11-14)20-23-21(29-25-20)19-12-17(22(27)28-13-30-3)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)21-23-20(25-29-21)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)21-23-20(25-29-21)16-10-7-8-14(2)12-16;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/h5-14H,1-4H3;4-12H,13H2,1-3H3;4-13H,1-3H3,(H,27,28);5-13H,4H2,1-3H3;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;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;5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate?

ethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-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;5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate has a molecular weight of 1976.24 g/mol, XLogP of 22.97, 25 rotatable bonds, 2 hydrogen bond donors, and 34 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;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;5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;methylsulfanylmethyl 1-(2-methylphenyl)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 158891244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).