2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole

C19H16BrF2N5O — CID 19554620

IUPAC2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole
SMILESCc1ccc2nc(-c3nnc(C(C)n4nc(C(F)F)c(Br)c4C)o3)ccc2c1
InChIInChI=1S/C19H16BrF2N5O/c1-9-4-6-13-12(8-9)5-7-14(23-13)19-25-24-18(28-19)11(3)27-10(2)15(20)16(26-27)17(21)22/h4-8,11,17H,1-3H3
InChIKeyXOKHBCAQWQZHBE-UHFFFAOYSA-N
MW448.27 g/mol
LogP5.41
Rot. Bonds4

About 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole

2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole (PubChem CID 19554620) has the molecular formula C19H16BrF2N5O and a molecular weight of 448.27 g/mol. Its IUPAC name is 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole
PubChem CID19554620
Molecular FormulaC19H16BrF2N5O
Molecular Weight448.27 g/mol
Exact Mass447.05
IUPAC Name2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole
SMILESCc1ccc2nc(-c3nnc(C(C)n4nc(C(F)F)c(Br)c4C)o3)ccc2c1
InChIInChI=1S/C19H16BrF2N5O/c1-9-4-6-13-12(8-9)5-7-14(23-13)19-25-24-18(28-19)11(3)27-10(2)15(20)16(26-27)17(21)22/h4-8,11,17H,1-3H3
InChIKeyXOKHBCAQWQZHBE-UHFFFAOYSA-N
XLogP5.41
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.27
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole (CID 19554620) is 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole is Cc1ccc2nc(-c3nnc(C(C)n4nc(C(F)F)c(Br)c4C)o3)ccc2c1.
What is the InChIKey of 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole?
The InChIKey is XOKHBCAQWQZHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N5O/c1-9-4-6-13-12(8-9)5-7-14(23-13)19-25-24-18(28-19)11(3)27-10(2)15(20)16(26-27)17(21)22/h4-8,11,17H,1-3H3.
What are the key properties of 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole?
2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole has a molecular weight of 448.27 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 19554620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).