2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole

C26H19Cl3N4S — CID 24810537

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C(C)c3ccccc3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl3N4S/c1-15(17-6-4-3-5-7-17)25-30-31-26(34-25)23-16(2)24(18-8-10-19(27)11-9-18)33(32-23)22-13-12-20(28)14-21(22)29/h3-15H,1-2H3
InChIKeyFTOOZOJYJCADGB-UHFFFAOYSA-N
MW525.89 g/mol
LogP8.48
Rot. Bonds5

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

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole (PubChem CID 24810537) has the molecular formula C26H19Cl3N4S and a molecular weight of 525.89 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole
PubChem CID24810537
Molecular FormulaC26H19Cl3N4S
Molecular Weight525.89 g/mol
Exact Mass524.04
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C(C)c3ccccc3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl3N4S/c1-15(17-6-4-3-5-7-17)25-30-31-26(34-25)23-16(2)24(18-8-10-19(27)11-9-18)33(32-23)22-13-12-20(28)14-21(22)29/h3-15H,1-2H3
InChIKeyFTOOZOJYJCADGB-UHFFFAOYSA-N
XLogP8.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.89
LogP ≤ 58.48
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-(1-phenylethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole (CID 24810537) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole is Cc1c(-c2nnc(C(C)c3ccccc3)s2)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-(1-phenylethyl)-1,3,4-thiadiazole?
The InChIKey is FTOOZOJYJCADGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N4S/c1-15(17-6-4-3-5-7-17)25-30-31-26(34-25)23-16(2)24(18-8-10-19(27)11-9-18)33(32-23)22-13-12-20(28)14-21(22)29/h3-15H,1-2H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole has a molecular weight of 525.89 g/mol, XLogP of 8.48, 5 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-(1-phenylethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 24810537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).