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

C25H17Cl3N4O — CID 24954324

IUPAC2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(Cc3ccccc3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H17Cl3N4O/c1-15-23(25-30-29-22(33-25)13-16-5-3-2-4-6-16)31-32(21-12-11-19(27)14-20(21)28)24(15)17-7-9-18(26)10-8-17/h2-12,14H,13H2,1H3
InChIKeyFYKVMCCSKWMERC-UHFFFAOYSA-N
MW495.80 g/mol
LogP7.45
Rot. Bonds5

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

2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole (PubChem CID 24954324) has the molecular formula C25H17Cl3N4O and a molecular weight of 495.80 g/mol. Its IUPAC name is 2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
PubChem CID24954324
Molecular FormulaC25H17Cl3N4O
Molecular Weight495.80 g/mol
Exact Mass494.05
IUPAC Name2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(Cc3ccccc3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H17Cl3N4O/c1-15-23(25-30-29-22(33-25)13-16-5-3-2-4-6-16)31-32(21-12-11-19(27)14-20(21)28)24(15)17-7-9-18(26)10-8-17/h2-12,14H,13H2,1H3
InChIKeyFYKVMCCSKWMERC-UHFFFAOYSA-N
XLogP7.45
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.80
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole (CID 24954324) is 2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole is Cc1c(-c2nnc(Cc3ccccc3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
The InChIKey is FYKVMCCSKWMERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl3N4O/c1-15-23(25-30-29-22(33-25)13-16-5-3-2-4-6-16)31-32(21-12-11-19(27)14-20(21)28)24(15)17-7-9-18(26)10-8-17/h2-12,14H,13H2,1H3.
What are the key properties of 2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole has a molecular weight of 495.80 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 24954324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).