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

C25H23Cl3N4O — CID 24954695

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(C3CCCCCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl3N4O/c1-15-22(25-30-29-24(33-25)17-6-4-2-3-5-7-17)31-32(21-13-12-19(27)14-20(21)28)23(15)16-8-10-18(26)11-9-16/h8-14,17H,2-7H2,1H3
InChIKeyFODGWULKYZBREO-UHFFFAOYSA-N
MW501.85 g/mol
LogP8.30
Rot. Bonds4

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

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole (PubChem CID 24954695) has the molecular formula C25H23Cl3N4O and a molecular weight of 501.85 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole
PubChem CID24954695
Molecular FormulaC25H23Cl3N4O
Molecular Weight501.85 g/mol
Exact Mass500.09
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(C3CCCCCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl3N4O/c1-15-22(25-30-29-24(33-25)17-6-4-2-3-5-7-17)31-32(21-13-12-19(27)14-20(21)28)23(15)16-8-10-18(26)11-9-16/h8-14,17H,2-7H2,1H3
InChIKeyFODGWULKYZBREO-UHFFFAOYSA-N
XLogP8.30
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.85
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole (CID 24954695) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole is Cc1c(-c2nnc(C3CCCCCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole?
The InChIKey is FODGWULKYZBREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N4O/c1-15-22(25-30-29-24(33-25)17-6-4-2-3-5-7-17)31-32(21-13-12-19(27)14-20(21)28)23(15)16-8-10-18(26)11-9-16/h8-14,17H,2-7H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cycloheptyl-1,3,4-oxadiazole has a molecular weight of 501.85 g/mol, XLogP of 8.30, 4 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-cycloheptyl-1,3,4-oxadiazole is sourced from PubChem (CID 24954695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).