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

C21H17ClN4O5S — CID 71727131

IUPACethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C21H17ClN4O5S/c1-3-30-21(27)16-12-18(26(25-16)17-10-5-4-9-15(17)22)20-24-23-19(31-20)13-7-6-8-14(11-13)32(2,28)29/h4-12H,3H2,1-2H3
InChIKeyTUWLPEZISWPHND-UHFFFAOYSA-N
MW472.91 g/mol
LogP3.82
Rot. Bonds6

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

ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate (PubChem CID 71727131) has the molecular formula C21H17ClN4O5S and a molecular weight of 472.91 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
PubChem CID71727131
Molecular FormulaC21H17ClN4O5S
Molecular Weight472.91 g/mol
Exact Mass472.06
IUPAC Nameethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C21H17ClN4O5S/c1-3-30-21(27)16-12-18(26(25-16)17-10-5-4-9-15(17)22)20-24-23-19(31-20)13-7-6-8-14(11-13)32(2,28)29/h4-12H,3H2,1-2H3
InChIKeyTUWLPEZISWPHND-UHFFFAOYSA-N
XLogP3.82
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
CID 71727465
methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
CID 121426980
methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
CID 71727253
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate
CID 158085140
ethyl 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 10810302
1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide
CID 59632280
ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71726505
N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide
CID 141333872
ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 70268180
methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 71728069
methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 71728290
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate (CID 71727131) is ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)n(-c2ccccc2Cl)n1.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
The InChIKey is TUWLPEZISWPHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5S/c1-3-30-21(27)16-12-18(26(25-16)17-10-5-4-9-15(17)22)20-24-23-19(31-20)13-7-6-8-14(11-13)32(2,28)29/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate has a molecular weight of 472.91 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 71727131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).