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

C24H18Cl3F3N4OS2 — CID 45255677

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
SMILESCCS(=O)c1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18Cl3F3N4OS2/c1-2-37(35)20-18(21-31-32-22(36-21)23(10-3-11-23)24(28,29)30)33-34(17-9-8-15(26)12-16(17)27)19(20)13-4-6-14(25)7-5-13/h4-9,12H,2-3,10-11H2,1H3
InChIKeyGUVXCHLDIQGQTI-UHFFFAOYSA-N
MW605.92 g/mol
LogP8.13
Rot. Bonds6

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

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole (PubChem CID 45255677) has the molecular formula C24H18Cl3F3N4OS2 and a molecular weight of 605.92 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
PubChem CID45255677
Molecular FormulaC24H18Cl3F3N4OS2
Molecular Weight605.92 g/mol
Exact Mass603.99
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
SMILESCCS(=O)c1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18Cl3F3N4OS2/c1-2-37(35)20-18(21-31-32-22(36-21)23(10-3-11-23)24(28,29)30)33-34(17-9-8-15(26)12-16(17)27)19(20)13-4-6-14(25)7-5-13/h4-9,12H,2-3,10-11H2,1H3
InChIKeyGUVXCHLDIQGQTI-UHFFFAOYSA-N
XLogP8.13
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.92
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole (CID 45255677) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole is CCS(=O)c1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The InChIKey is GUVXCHLDIQGQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3F3N4OS2/c1-2-37(35)20-18(21-31-32-22(36-21)23(10-3-11-23)24(28,29)30)33-34(17-9-8-15(26)12-16(17)27)19(20)13-4-6-14(25)7-5-13/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole has a molecular weight of 605.92 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole is sourced from PubChem (CID 45255677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).