5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole

C18H17BrClFN4OS — CID 177007218

IUPAC5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole
SMILESCSCCn1nc(Br)c(C)c1-c1nc(C2(c3ccc(F)cc3Cl)CC2)no1
InChIInChI=1S/C18H17BrClFN4OS/c1-10-14(25(7-8-27-2)23-15(10)19)16-22-17(24-26-16)18(5-6-18)12-4-3-11(21)9-13(12)20/h3-4,9H,5-8H2,1-2H3
InChIKeyQPCOHGIQGNAMTM-UHFFFAOYSA-N
MW471.78 g/mol
LogP5.24
Rot. Bonds6

About 5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole

5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole (PubChem CID 177007218) has the molecular formula C18H17BrClFN4OS and a molecular weight of 471.78 g/mol. Its IUPAC name is 5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole
PubChem CID177007218
Molecular FormulaC18H17BrClFN4OS
Molecular Weight471.78 g/mol
Exact Mass470.00
IUPAC Name5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole
SMILESCSCCn1nc(Br)c(C)c1-c1nc(C2(c3ccc(F)cc3Cl)CC2)no1
InChIInChI=1S/C18H17BrClFN4OS/c1-10-14(25(7-8-27-2)23-15(10)19)16-22-17(24-26-16)18(5-6-18)12-4-3-11(21)9-13(12)20/h3-4,9H,5-8H2,1-2H3
InChIKeyQPCOHGIQGNAMTM-UHFFFAOYSA-N
XLogP5.24
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.78
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole (CID 177007218) is 5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole is CSCCn1nc(Br)c(C)c1-c1nc(C2(c3ccc(F)cc3Cl)CC2)no1.
What is the InChIKey of 5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole?
The InChIKey is QPCOHGIQGNAMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClFN4OS/c1-10-14(25(7-8-27-2)23-15(10)19)16-22-17(24-26-16)18(5-6-18)12-4-3-11(21)9-13(12)20/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole?
5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole has a molecular weight of 471.78 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-methyl-1-(2-methylsulfanylethyl)pyrazol-5-yl]-3-[1-(2-chloro-4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazole is sourced from PubChem (CID 177007218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).