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

C28H21BrCl2N4S — CID 66844327

IUPAC2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCCc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C28H21BrCl2N4S/c1-2-21-24(26-32-33-27(36-26)28(15-16-28)18-9-13-20(30)14-10-18)34-35(23-6-4-3-5-22(23)31)25(21)17-7-11-19(29)12-8-17/h3-14H,2,15-16H2,1H3
InChIKeyOSHMOYRXQOKSGE-UHFFFAOYSA-N
MW596.38 g/mol
LogP8.77
Rot. Bonds6

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

2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole (PubChem CID 66844327) has the molecular formula C28H21BrCl2N4S and a molecular weight of 596.38 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
PubChem CID66844327
Molecular FormulaC28H21BrCl2N4S
Molecular Weight596.38 g/mol
Exact Mass594.00
IUPAC Name2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCCc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C28H21BrCl2N4S/c1-2-21-24(26-32-33-27(36-26)28(15-16-28)18-9-13-20(30)14-10-18)34-35(23-6-4-3-5-22(23)31)25(21)17-7-11-19(29)12-8-17/h3-14H,2,15-16H2,1H3
InChIKeyOSHMOYRXQOKSGE-UHFFFAOYSA-N
XLogP8.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.38
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[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-ethylpyrazol-3-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole
CID 66844119
2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
CID 59786196
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole
CID 66844161
2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-1,3,4-oxadiazole
CID 66844002
2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole
CID 66844072
3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole
CID 17025628
2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-propylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
CID 59786208
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole
CID 66844158
5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole
CID 91151274

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole (CID 66844327) is 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole is CCc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?
The InChIKey is OSHMOYRXQOKSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrCl2N4S/c1-2-21-24(26-32-33-27(36-26)28(15-16-28)18-9-13-20(30)14-10-18)34-35(23-6-4-3-5-22(23)31)25(21)17-7-11-19(29)12-8-17/h3-14H,2,15-16H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?
2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole has a molecular weight of 596.38 g/mol, XLogP of 8.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole is sourced from PubChem (CID 66844327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).