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

C27H19Cl3N4S2 — CID 45256424

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCSc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H19Cl3N4S2/c1-35-24-22(25-31-32-26(36-25)27(14-15-27)17-8-12-19(29)13-9-17)33-34(21-5-3-2-4-20(21)30)23(24)16-6-10-18(28)11-7-16/h2-13H,14-15H2,1H3
InChIKeyVNDFWKVBDWMMIK-UHFFFAOYSA-N
MW569.97 g/mol
LogP8.82
Rot. Bonds6

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

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole (PubChem CID 45256424) has the molecular formula C27H19Cl3N4S2 and a molecular weight of 569.97 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
PubChem CID45256424
Molecular FormulaC27H19Cl3N4S2
Molecular Weight569.97 g/mol
Exact Mass568.01
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCSc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H19Cl3N4S2/c1-35-24-22(25-31-32-26(36-25)27(14-15-27)17-8-12-19(29)13-9-17)33-34(21-5-3-2-4-20(21)30)23(24)16-6-10-18(28)11-7-16/h2-13H,14-15H2,1H3
InChIKeyVNDFWKVBDWMMIK-UHFFFAOYSA-N
XLogP8.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.97
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrazole derivative 34
CID 45102594
2-(5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-3-yl)-5-(1-(4-chlorophenyl)cyclopropyl)-1,3,4-thiadiazole
CID 45486126
2-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-3-yl)-5-(1-(4-chlorophenyl)cyclopropyl)-1,3,4-thiadiazole
CID 45486151
2-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(5-(1-(trifluoromethyl)cyclopropyl)-1,3,4-thiadiazol-2-yl)-1H-pyrazol-4-yl)-5-methyl-1,3,4-thiadiazole
CID 45486171
4-(4-Chlorophenyl)-2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]thiazole
CID 45277096
3-(4-Chlorophenyl)-1-phenyl-5-thiophen-2-ylpyrazole
CID 10759352
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
CID 45254257
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
CID 45254258
2-[1-(2-Chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
CID 45255055
2-[1-(2-Chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
CID 45255056
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
CID 45255676
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
CID 45255677

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole (CID 45256424) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole is CSc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)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-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?
The InChIKey is VNDFWKVBDWMMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl3N4S2/c1-35-24-22(25-31-32-26(36-25)27(14-15-27)17-8-12-19(29)13-9-17)33-34(21-5-3-2-4-20(21)30)23(24)16-6-10-18(28)11-7-16/h2-13H,14-15H2,1H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole has a molecular weight of 569.97 g/mol, XLogP of 8.82, 6 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-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole is sourced from PubChem (CID 45256424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).