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

C24H18Cl3F3N4S — CID 87176683

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCC(C)c1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18Cl3F3N4S/c1-12(2)18-19(21-31-32-22(35-21)23(9-10-23)24(28,29)30)33-34(17-8-7-15(26)11-16(17)27)20(18)13-3-5-14(25)6-4-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyBGZLWOSUQUXBME-UHFFFAOYSA-N
MW557.86 g/mol
LogP8.74
Rot. Bonds5

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

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (PubChem CID 87176683) has the molecular formula C24H18Cl3F3N4S and a molecular weight of 557.86 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
PubChem CID87176683
Molecular FormulaC24H18Cl3F3N4S
Molecular Weight557.86 g/mol
Exact Mass556.03
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCC(C)c1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18Cl3F3N4S/c1-12(2)18-19(21-31-32-22(35-21)23(9-10-23)24(28,29)30)33-34(17-8-7-15(26)11-16(17)27)20(18)13-3-5-14(25)6-4-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyBGZLWOSUQUXBME-UHFFFAOYSA-N
XLogP8.74
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.86
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole
CID 66844158
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
CID 45256246
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
CID 45486114
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-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole
CID 24810537
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-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole
CID 66844617
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole
CID 66844283
3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2H-1,3,4-oxadiazole
CID 87692804
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-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
CID 58361089

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (CID 87176683) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-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-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole is CC(C)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-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The InChIKey is BGZLWOSUQUXBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3F3N4S/c1-12(2)18-19(21-31-32-22(35-21)23(9-10-23)24(28,29)30)33-34(17-8-7-15(26)11-16(17)27)20(18)13-3-5-14(25)6-4-13/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole has a molecular weight of 557.86 g/mol, XLogP of 8.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole is sourced from PubChem (CID 87176683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).