2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole

C22H19Cl3N4O — CID 24954319

IUPAC2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
SMILESCCCCc1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIInChI=1S/C22H19Cl3N4O/c1-3-4-5-19-26-27-22(30-19)20-13(2)21(14-6-8-15(23)9-7-14)29(28-20)18-11-10-16(24)12-17(18)25/h6-12H,3-5H2,1-2H3
InChIKeyNILNXRXBILNBBW-UHFFFAOYSA-N
MW461.78 g/mol
LogP7.20
Rot. Bonds6

About 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole

2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole (PubChem CID 24954319) has the molecular formula C22H19Cl3N4O and a molecular weight of 461.78 g/mol. Its IUPAC name is 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
PubChem CID24954319
Molecular FormulaC22H19Cl3N4O
Molecular Weight461.78 g/mol
Exact Mass460.06
IUPAC Name2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
SMILESCCCCc1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIInChI=1S/C22H19Cl3N4O/c1-3-4-5-19-26-27-22(30-19)20-13(2)21(14-6-8-15(23)9-7-14)29(28-20)18-11-10-16(24)12-17(18)25/h6-12H,3-5H2,1-2H3
InChIKeyNILNXRXBILNBBW-UHFFFAOYSA-N
XLogP7.20
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole (CID 24954319) is 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole is CCCCc1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1.
What is the InChIKey of 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
The InChIKey is NILNXRXBILNBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4O/c1-3-4-5-19-26-27-22(30-19)20-13(2)21(14-6-8-15(23)9-7-14)29(28-20)18-11-10-16(24)12-17(18)25/h6-12H,3-5H2,1-2H3.
What are the key properties of 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole has a molecular weight of 461.78 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 24954319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).