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

C23H21Cl3N4O — CID 11995769

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole
SMILESCCC(CC)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIInChI=1S/C23H21Cl3N4O/c1-4-14(5-2)22-27-28-23(31-22)20-13(3)21(15-6-8-16(24)9-7-15)30(29-20)19-11-10-17(25)12-18(19)26/h6-12,14H,4-5H2,1-3H3
InChIKeyABLKGAFPXACHFA-UHFFFAOYSA-N
MW475.81 g/mol
LogP7.76
Rot. Bonds6

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

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole (PubChem CID 11995769) has the molecular formula C23H21Cl3N4O and a molecular weight of 475.81 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole
PubChem CID11995769
Molecular FormulaC23H21Cl3N4O
Molecular Weight475.81 g/mol
Exact Mass474.08
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole
SMILESCCC(CC)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIInChI=1S/C23H21Cl3N4O/c1-4-14(5-2)22-27-28-23(31-22)20-13(3)21(15-6-8-16(24)9-7-15)30(29-20)19-11-10-17(25)12-18(19)26/h6-12,14H,4-5H2,1-3H3
InChIKeyABLKGAFPXACHFA-UHFFFAOYSA-N
XLogP7.76
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.81
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Tert-butyl-5-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1h-pyrazol-3-yl)-1,3,4-oxadiazole
CID 11995766
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 11995767
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclohexyl-1,3,4-oxadiazole
CID 11995771
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
CID 24762237
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 24810043
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 24810044
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(cyclohexylmethyl)-1,3,4-oxadiazole
CID 24810484
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 24810789
2-Butyl-5-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1h-pyrazol-3-yl)-1,3,4-oxadiazole
CID 24954319
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
CID 24954322
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(pyridin-2-ylmethyl)-1,3,4-oxadiazole
CID 24954323
2-Benzyl-5-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1h-pyrazol-3-yl)-1,3,4-oxadiazole
CID 24954324

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole (CID 11995769) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole is CCC(CC)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole?
The InChIKey is ABLKGAFPXACHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O/c1-4-14(5-2)22-27-28-23(31-22)20-13(3)21(15-6-8-16(24)9-7-15)30(29-20)19-11-10-17(25)12-18(19)26/h6-12,14H,4-5H2,1-3H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole has a molecular weight of 475.81 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 11995769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).