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

C23H16Cl3F3N4OS2 — CID 45255676

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCCS(=O)c1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16Cl3F3N4OS2/c1-2-36(34)19-17(20-30-31-21(35-20)22(9-10-22)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
InChIKeyJJRZSSVCWCNAGZ-UHFFFAOYSA-N
MW591.90 g/mol
LogP7.74
Rot. Bonds6

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

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (PubChem CID 45255676) has the molecular formula C23H16Cl3F3N4OS2 and a molecular weight of 591.90 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
PubChem CID45255676
Molecular FormulaC23H16Cl3F3N4OS2
Molecular Weight591.90 g/mol
Exact Mass589.98
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCCS(=O)c1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16Cl3F3N4OS2/c1-2-36(34)19-17(20-30-31-21(35-20)22(9-10-22)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
InChIKeyJJRZSSVCWCNAGZ-UHFFFAOYSA-N
XLogP7.74
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.90
LogP ≤ 57.74
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)cyclopropyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (CID 45255676) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-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)cyclopropyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole is CCS(=O)c1c(-c2nnc(C3(C(F)(F)F)CC3)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)cyclopropyl]-1,3,4-thiadiazole?
The InChIKey is JJRZSSVCWCNAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3F3N4OS2/c1-2-36(34)19-17(20-30-31-21(35-20)22(9-10-22)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-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole has a molecular weight of 591.90 g/mol, XLogP of 7.74, 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)cyclopropyl]-1,3,4-thiadiazole is sourced from PubChem (CID 45255676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).