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

C23H17Cl2F3N4S2 — CID 45256246

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
SMILESCSc1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2F3N4S2/c1-33-19-17(20-29-30-21(34-20)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
InChIKeyRFAYZOMOXWQLEK-UHFFFAOYSA-N
MW541.45 g/mol
LogP8.07
Rot. Bonds5

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

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole (PubChem CID 45256246) has the molecular formula C23H17Cl2F3N4S2 and a molecular weight of 541.45 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
PubChem CID45256246
Molecular FormulaC23H17Cl2F3N4S2
Molecular Weight541.45 g/mol
Exact Mass540.02
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
SMILESCSc1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2F3N4S2/c1-33-19-17(20-29-30-21(34-20)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
InChIKeyRFAYZOMOXWQLEK-UHFFFAOYSA-N
XLogP8.07
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
CID 45256424
2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
CID 45254852
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
CID 58361096
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
CID 87176683
2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
CID 66844327
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole
CID 66844158
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
CID 45256051
2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole
CID 66844072
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole
CID 66844617
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
CID 58361089
4-chloro-1-(2-chlorophenyl)-3,5-bis(4-fluorophenyl)pyrazole
CID 19587147
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole
CID 24810537

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole (CID 45256246) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole is CSc1c(-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-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
The InChIKey is RFAYZOMOXWQLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N4S2/c1-33-19-17(20-29-30-21(34-20)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-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole has a molecular weight of 541.45 g/mol, XLogP of 8.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole is sourced from PubChem (CID 45256246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).