2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole

C23H19BrCl2N4O — CID 11996193

IUPAC2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
SMILESCCc1c(-c2nnc(C3CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H19BrCl2N4O/c1-2-17-20(23-28-27-22(31-23)14-4-3-5-14)29-30(19-11-10-16(25)12-18(19)26)21(17)13-6-8-15(24)9-7-13/h6-12,14H,2-5H2,1H3
InChIKeyQLEKOUOWMIQDAS-UHFFFAOYSA-N
MW518.24 g/mol
LogP7.49
Rot. Bonds5

About 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole

2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole (PubChem CID 11996193) has the molecular formula C23H19BrCl2N4O and a molecular weight of 518.24 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
PubChem CID11996193
Molecular FormulaC23H19BrCl2N4O
Molecular Weight518.24 g/mol
Exact Mass516.01
IUPAC Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
SMILESCCc1c(-c2nnc(C3CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H19BrCl2N4O/c1-2-17-20(23-28-27-22(31-23)14-4-3-5-14)29-30(19-11-10-16(25)12-18(19)26)21(17)13-6-8-15(24)9-7-13/h6-12,14H,2-5H2,1H3
InChIKeyQLEKOUOWMIQDAS-UHFFFAOYSA-N
XLogP7.49
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.24
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole (CID 11996193) is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole is CCc1c(-c2nnc(C3CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole?
The InChIKey is QLEKOUOWMIQDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrCl2N4O/c1-2-17-20(23-28-27-22(31-23)14-4-3-5-14)29-30(19-11-10-16(25)12-18(19)26)21(17)13-6-8-15(24)9-7-13/h6-12,14H,2-5H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole?
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole has a molecular weight of 518.24 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole is sourced from PubChem (CID 11996193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).