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

C20H15ClN4O5S — CID 121426980

IUPACmethyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H15ClN4O5S/c1-29-20(26)16-11-17(25(24-16)14-8-6-13(21)7-9-14)19-23-22-18(30-19)12-4-3-5-15(10-12)31(2,27)28/h3-11H,1-2H3
InChIKeyJKOVJOHTMNPILK-UHFFFAOYSA-N
MW458.88 g/mol
LogP3.43
Rot. Bonds5

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

methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate (PubChem CID 121426980) has the molecular formula C20H15ClN4O5S and a molecular weight of 458.88 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
PubChem CID121426980
Molecular FormulaC20H15ClN4O5S
Molecular Weight458.88 g/mol
Exact Mass458.05
IUPAC Namemethyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H15ClN4O5S/c1-29-20(26)16-11-17(25(24-16)14-8-6-13(21)7-9-14)19-23-22-18(30-19)12-4-3-5-15(10-12)31(2,27)28/h3-11H,1-2H3
InChIKeyJKOVJOHTMNPILK-UHFFFAOYSA-N
XLogP3.43
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate (CID 121426980) is methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate is COC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
The InChIKey is JKOVJOHTMNPILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O5S/c1-29-20(26)16-11-17(25(24-16)14-8-6-13(21)7-9-14)19-23-22-18(30-19)12-4-3-5-15(10-12)31(2,27)28/h3-11H,1-2H3.
What are the key properties of methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate has a molecular weight of 458.88 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 121426980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).