2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole

C23H16BrCl2F3N4S2 — CID 45256243

IUPAC2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
SMILESCSc1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H16BrCl2F3N4S2/c1-34-19-17(20-30-31-21(35-20)22(9-2-10-22)23(27,28)29)32-33(16-8-7-14(25)11-15(16)26)18(19)12-3-5-13(24)6-4-12/h3-8,11H,2,9-10H2,1H3
InChIKeyQXXSKVHITMOGIJ-UHFFFAOYSA-N
MW620.35 g/mol
LogP8.83
Rot. Bonds5

About 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole

2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole (PubChem CID 45256243) has the molecular formula C23H16BrCl2F3N4S2 and a molecular weight of 620.35 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
PubChem CID45256243
Molecular FormulaC23H16BrCl2F3N4S2
Molecular Weight620.35 g/mol
Exact Mass617.93
IUPAC Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
SMILESCSc1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H16BrCl2F3N4S2/c1-34-19-17(20-30-31-21(35-20)22(9-2-10-22)23(27,28)29)32-33(16-8-7-14(25)11-15(16)26)18(19)12-3-5-13(24)6-4-12/h3-8,11H,2,9-10H2,1H3
InChIKeyQXXSKVHITMOGIJ-UHFFFAOYSA-N
XLogP8.83
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.35
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole 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-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole (CID 45256243) is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole is CSc1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The InChIKey is QXXSKVHITMOGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrCl2F3N4S2/c1-34-19-17(20-30-31-21(35-20)22(9-2-10-22)23(27,28)29)32-33(16-8-7-14(25)11-15(16)26)18(19)12-3-5-13(24)6-4-12/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole has a molecular weight of 620.35 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole is sourced from PubChem (CID 45256243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).