5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C18H13BrN4O — CID 53022169

IUPAC5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cc(-c4cccc(Br)c4)n[nH]3)n2)cc1
InChIInChI=1S/C18H13BrN4O/c1-11-5-7-12(8-6-11)17-20-18(24-23-17)16-10-15(21-22-16)13-3-2-4-14(19)9-13/h2-10H,1H3,(H,21,22)
InChIKeyDESGKVPYOJSFHW-UHFFFAOYSA-N
MW381.23 g/mol
LogP4.86
Rot. Bonds3

About 5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 53022169) has the molecular formula C18H13BrN4O and a molecular weight of 381.23 g/mol. Its IUPAC name is 5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID53022169
Molecular FormulaC18H13BrN4O
Molecular Weight381.23 g/mol
Exact Mass380.03
IUPAC Name5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cc(-c4cccc(Br)c4)n[nH]3)n2)cc1
InChIInChI=1S/C18H13BrN4O/c1-11-5-7-12(8-6-11)17-20-18(24-23-17)16-10-15(21-22-16)13-3-2-4-14(19)9-13/h2-10H,1H3,(H,21,22)
InChIKeyDESGKVPYOJSFHW-UHFFFAOYSA-N
XLogP4.86
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 53022169) is 5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3cc(-c4cccc(Br)c4)n[nH]3)n2)cc1.
What is the InChIKey of 5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is DESGKVPYOJSFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O/c1-11-5-7-12(8-6-11)17-20-18(24-23-17)16-10-15(21-22-16)13-3-2-4-14(19)9-13/h2-10H,1H3,(H,21,22).
What are the key properties of 5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 381.23 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53022169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).