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

C23H17Cl2F3N4O2S2 — CID 45102594

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2F3N4O2S2/c1-36(33,34)19-17(20-29-30-21(35-20)22(11-4-12-22)23(26,27)28)31-32(16-6-3-2-5-15(16)25)18(19)13-7-9-14(24)10-8-13/h2-3,5-10H,4,11-12H2,1H3
InChIKeyJEHNKOMECQRUIV-UHFFFAOYSA-N
MW573.45 g/mol
LogP6.75
Rot. Bonds5

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

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole (PubChem CID 45102594) has the molecular formula C23H17Cl2F3N4O2S2 and a molecular weight of 573.45 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
PubChem CID45102594
Molecular FormulaC23H17Cl2F3N4O2S2
Molecular Weight573.45 g/mol
Exact Mass572.01
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2F3N4O2S2/c1-36(33,34)19-17(20-29-30-21(35-20)22(11-4-12-22)23(26,27)28)31-32(16-6-3-2-5-15(16)25)18(19)13-7-9-14(24)10-8-13/h2-3,5-10H,4,11-12H2,1H3
InChIKeyJEHNKOMECQRUIV-UHFFFAOYSA-N
XLogP6.75
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.45
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole (CID 45102594) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole is CS(=O)(=O)c1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The InChIKey is JEHNKOMECQRUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N4O2S2/c1-36(33,34)19-17(20-29-30-21(35-20)22(11-4-12-22)23(26,27)28)31-32(16-6-3-2-5-15(16)25)18(19)13-7-9-14(24)10-8-13/h2-3,5-10H,4,11-12H2,1H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole has a molecular weight of 573.45 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole is sourced from PubChem (CID 45102594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).