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

C20H16BrClN4O2 — CID 44513648

IUPAC2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Br)c(C)c3)o2)c1C
InChIInChI=1S/C20H16BrClN4O2/c1-11-8-13(4-6-16(11)21)19-24-25-20(28-19)15-10-23-26(12(15)2)17-9-14(22)5-7-18(17)27-3/h4-10H,1-3H3
InChIKeyMDDNSQJILOTHCX-UHFFFAOYSA-N
MW459.73 g/mol
LogP5.63
Rot. Bonds4

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

2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole (PubChem CID 44513648) has the molecular formula C20H16BrClN4O2 and a molecular weight of 459.73 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole
PubChem CID44513648
Molecular FormulaC20H16BrClN4O2
Molecular Weight459.73 g/mol
Exact Mass458.01
IUPAC Name2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Br)c(C)c3)o2)c1C
InChIInChI=1S/C20H16BrClN4O2/c1-11-8-13(4-6-16(11)21)19-24-25-20(28-19)15-10-23-26(12(15)2)17-9-14(22)5-7-18(17)27-3/h4-10H,1-3H3
InChIKeyMDDNSQJILOTHCX-UHFFFAOYSA-N
XLogP5.63
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.73
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole (CID 44513648) is 2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole is COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Br)c(C)c3)o2)c1C.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is MDDNSQJILOTHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4O2/c1-11-8-13(4-6-16(11)21)19-24-25-20(28-19)15-10-23-26(12(15)2)17-9-14(22)5-7-18(17)27-3/h4-10H,1-3H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole?
2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 459.73 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 44513648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).