methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate

C21H16BrClN4O5S2 — CID 71727465

About methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate

methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate (PubChem CID 71727465) has the molecular formula C21H16BrClN4O5S2 and a molecular weight of 583.87 g/mol. Its IUPAC name is methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
• PubChem CID: 71727465
• Molecular Formula: C21H16BrClN4O5S2
• Molecular Weight: 583.87 g/mol
• Exact Mass: 581.94
• IUPAC Name: methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
• SMILES: CSCOC(=O)c1nn(-c2ccccc2Cl)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Br
• InChI: InChI=1S/C21H16BrClN4O5S2/c1-33-11-31-21(28)17-16(22)18(27(26-17)15-9-4-3-8-14(15)23)20-25-24-19(32-20)12-6-5-7-13(10-12)34(2,29)30/h3-10H,11H2,1-2H3
• InChIKey: UILLEJIUSJSJHZ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 117.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.87
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?

The IUPAC name of methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate (CID 71727465) is methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate.

What is the SMILES notation for methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?

The canonical SMILES for methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate is CSCOC(=O)c1nn(-c2ccccc2Cl)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Br.

What is the InChIKey of methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?

The InChIKey is UILLEJIUSJSJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O5S2/c1-33-11-31-21(28)17-16(22)18(27(26-17)15-9-4-3-8-14(15)23)20-25-24-19(32-20)12-6-5-7-13(10-12)34(2,29)30/h3-10H,11H2,1-2H3.

What are the key properties of methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?

methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate has a molecular weight of 583.87 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 71727465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).