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

C20H14Cl2N4O5S — CID 71727253

IUPACmethyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2Cl)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Cl
InChIInChI=1S/C20H14Cl2N4O5S/c1-30-20(27)16-15(22)17(26(25-16)14-9-4-3-8-13(14)21)19-24-23-18(31-19)11-6-5-7-12(10-11)32(2,28)29/h3-10H,1-2H3
InChIKeyBRBNFILKODEUAH-UHFFFAOYSA-N
MW493.33 g/mol
LogP4.09
Rot. Bonds5

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

methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate (PubChem CID 71727253) has the molecular formula C20H14Cl2N4O5S and a molecular weight of 493.33 g/mol. Its IUPAC name is methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
PubChem CID71727253
Molecular FormulaC20H14Cl2N4O5S
Molecular Weight493.33 g/mol
Exact Mass492.01
IUPAC Namemethyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2Cl)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Cl
InChIInChI=1S/C20H14Cl2N4O5S/c1-30-20(27)16-15(22)17(26(25-16)14-9-4-3-8-13(14)21)19-24-23-18(31-19)11-6-5-7-12(10-11)32(2,28)29/h3-10H,1-2H3
InChIKeyBRBNFILKODEUAH-UHFFFAOYSA-N
XLogP4.09
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate (CID 71727253) is methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2Cl)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Cl.
What is the InChIKey of methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
The InChIKey is BRBNFILKODEUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O5S/c1-30-20(27)16-15(22)17(26(25-16)14-9-4-3-8-13(14)21)19-24-23-18(31-19)11-6-5-7-12(10-11)32(2,28)29/h3-10H,1-2H3.
What are the key properties of methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate?
methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate has a molecular weight of 493.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 71727253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).