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

C81H62Cl4N16O12S — CID 160988956

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

1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;ethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methylsulfanylmethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate (PubChem CID 160988956) has the molecular formula C81H62Cl4N16O12S and a molecular weight of 1625.37 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;ethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methylsulfanylmethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;ethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methylsulfanylmethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate
• PubChem CID: 160988956
• Molecular Formula: C81H62Cl4N16O12S
• Molecular Weight: 1625.37 g/mol
• Exact Mass: 1622.32
• IUPAC Name: 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;ethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methylsulfanylmethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2Cl)n1.COC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2Cl)n1.CSCOC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2Cl)n1.Cc1cccc(-c2nc(-c3cc(C(=O)O)nn3-c3ccccc3Cl)no2)c1
• InChI: InChI=1S/C21H17ClN4O3S.C21H17ClN4O3.C20H15ClN4O3.C19H13ClN4O3/c1-13-6-5-7-14(10-13)20-23-19(25-29-20)18-11-16(21(27)28-12-30-2)24-26(18)17-9-4-3-8-15(17)22;1-3-28-21(27)16-12-18(26(24-16)17-10-5-4-9-15(17)22)19-23-20(29-25-19)14-8-6-7-13(2)11-14;1-12-6-5-7-13(10-12)19-22-18(24-28-19)17-11-15(20(26)27-2)23-25(17)16-9-4-3-8-14(16)21;1-11-5-4-6-12(9-11)18-21-17(23-27-18)16-10-14(19(25)26)22-24(16)15-8-3-2-7-13(15)20/h3-11H,12H2,1-2H3;4-12H,3H2,1-2H3;3-11H,1-2H3;2-10H,1H3,(H,25,26)
• InChIKey: TUJCBUQIMSWLKV-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 343.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.37
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

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

The IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;ethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methylsulfanylmethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate (CID 160988956) is 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;ethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methylsulfanylmethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate.

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

The canonical SMILES for 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;ethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methylsulfanylmethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2Cl)n1.COC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2Cl)n1.CSCOC(=O)c1cc(-c2noc(-c3cccc(C)c3)n2)n(-c2ccccc2Cl)n1.Cc1cccc(-c2nc(-c3cc(C(=O)O)nn3-c3ccccc3Cl)no2)c1.

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

The InChIKey is TUJCBUQIMSWLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S.C21H17ClN4O3.C20H15ClN4O3.C19H13ClN4O3/c1-13-6-5-7-14(10-13)20-23-19(25-29-20)18-11-16(21(27)28-12-30-2)24-26(18)17-9-4-3-8-15(17)22;1-3-28-21(27)16-12-18(26(24-16)17-10-5-4-9-15(17)22)19-23-20(29-25-19)14-8-6-7-13(2)11-14;1-12-6-5-7-13(10-12)19-22-18(24-28-19)17-11-15(20(26)27-2)23-25(17)16-9-4-3-8-14(16)21;1-11-5-4-6-12(9-11)18-21-17(23-27-18)16-10-14(19(25)26)22-24(16)15-8-3-2-7-13(15)20/h3-11H,12H2,1-2H3;4-12H,3H2,1-2H3;3-11H,1-2H3;2-10H,1H3,(H,25,26).

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

1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;ethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methylsulfanylmethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate has a molecular weight of 1625.37 g/mol, XLogP of 18.34, 19 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylic acid;ethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate;methylsulfanylmethyl 1-(2-chlorophenyl)-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 160988956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).