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

C23H21BrN4O5S — CID 71728290

IUPACmethyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2C(C)C)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Br
InChIInChI=1S/C23H21BrN4O5S/c1-13(2)16-10-5-6-11-17(16)28-20(18(24)19(27-28)23(29)32-3)22-26-25-21(33-22)14-8-7-9-15(12-14)34(4,30)31/h5-13H,1-4H3
InChIKeyXOTSPUIAXSNHCE-UHFFFAOYSA-N
MW545.42 g/mol
LogP4.67
Rot. Bonds6

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

methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (PubChem CID 71728290) has the molecular formula C23H21BrN4O5S and a molecular weight of 545.42 g/mol. Its IUPAC name is methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
PubChem CID71728290
Molecular FormulaC23H21BrN4O5S
Molecular Weight545.42 g/mol
Exact Mass544.04
IUPAC Namemethyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2C(C)C)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Br
InChIInChI=1S/C23H21BrN4O5S/c1-13(2)16-10-5-6-11-17(16)28-20(18(24)19(27-28)23(29)32-3)22-26-25-21(33-22)14-8-7-9-15(12-14)34(4,30)31/h5-13H,1-4H3
InChIKeyXOTSPUIAXSNHCE-UHFFFAOYSA-N
XLogP4.67
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
CID 71727253
methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
CID 71727465
ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
CID 71727131
methyl 1-(4-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
CID 121426980
4-bromo-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;4-bromo-5-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;4-chloro-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;4-chloro-5-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid;5-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 161393750
methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 71727577
N-methyl-1-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62162688
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16822896
(E)-3-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252348
2-(4-ethoxyphenoxy)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43977427
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 7578257

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (CID 71728290) is methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2C(C)C)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Br.
What is the InChIKey of methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?
The InChIKey is XOTSPUIAXSNHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O5S/c1-13(2)16-10-5-6-11-17(16)28-20(18(24)19(27-28)23(29)32-3)22-26-25-21(33-22)14-8-7-9-15(12-14)34(4,30)31/h5-13H,1-4H3.
What are the key properties of methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?
methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate has a molecular weight of 545.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 71728290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).