2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole

C19H14BrClN4O2 — CID 44513323

IUPAC2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Br)cc3)o2)c1C
InChIInChI=1S/C19H14BrClN4O2/c1-11-15(10-22-25(11)16-9-14(21)7-8-17(16)26-2)19-24-23-18(27-19)12-3-5-13(20)6-4-12/h3-10H,1-2H3
InChIKeyXJRFKSFENIDIAH-UHFFFAOYSA-N
MW445.70 g/mol
LogP5.32
Rot. Bonds4

About 2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole

2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole (PubChem CID 44513323) has the molecular formula C19H14BrClN4O2 and a molecular weight of 445.70 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole
PubChem CID44513323
Molecular FormulaC19H14BrClN4O2
Molecular Weight445.70 g/mol
Exact Mass444.00
IUPAC Name2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Br)cc3)o2)c1C
InChIInChI=1S/C19H14BrClN4O2/c1-11-15(10-22-25(11)16-9-14(21)7-8-17(16)26-2)19-24-23-18(27-19)12-3-5-13(20)6-4-12/h3-10H,1-2H3
InChIKeyXJRFKSFENIDIAH-UHFFFAOYSA-N
XLogP5.32
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.70
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole (CID 44513323) is 2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole is COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Br)cc3)o2)c1C.
What is the InChIKey of 2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is XJRFKSFENIDIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN4O2/c1-11-15(10-22-25(11)16-9-14(21)7-8-17(16)26-2)19-24-23-18(27-19)12-3-5-13(20)6-4-12/h3-10H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole?
2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 445.70 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 44513323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).