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

C21H16BrClN4O5S2 — CID 71727465

IUPACmethylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
SMILESCSCOC(=O)c1nn(-c2ccccc2Cl)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Br
InChIInChI=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
InChIKeyUILLEJIUSJSJHZ-UHFFFAOYSA-N
MW583.87 g/mol
LogP4.89
Rot. Bonds7

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 Namemethylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
PubChem CID71727465
Molecular FormulaC21H16BrClN4O5S2
Molecular Weight583.87 g/mol
Exact Mass581.94
IUPAC Namemethylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
SMILESCSCOC(=O)c1nn(-c2ccccc2Cl)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Br
InChIInChI=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
InChIKeyUILLEJIUSJSJHZ-UHFFFAOYSA-N
XLogP4.89
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.87
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).