2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole

C22H14BrN5O — CID 90643442

IUPAC2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C22H14BrN5O/c23-17-8-6-15(7-9-17)20-19(14-28(27-20)18-4-2-1-3-5-18)22-26-25-21(29-22)16-10-12-24-13-11-16/h1-14H
InChIKeyGXGDTMSHDVTXBU-UHFFFAOYSA-N
MW444.29 g/mol
LogP5.41
Rot. Bonds4

About 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole

2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 90643442) has the molecular formula C22H14BrN5O and a molecular weight of 444.29 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID90643442
Molecular FormulaC22H14BrN5O
Molecular Weight444.29 g/mol
Exact Mass443.04
IUPAC Name2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C22H14BrN5O/c23-17-8-6-15(7-9-17)20-19(14-28(27-20)18-4-2-1-3-5-18)22-26-25-21(29-22)16-10-12-24-13-11-16/h1-14H
InChIKeyGXGDTMSHDVTXBU-UHFFFAOYSA-N
XLogP5.41
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.29
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-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole (CID 90643442) is 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole is Brc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is GXGDTMSHDVTXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN5O/c23-17-8-6-15(7-9-17)20-19(14-28(27-20)18-4-2-1-3-5-18)22-26-25-21(29-22)16-10-12-24-13-11-16/h1-14H.
What are the key properties of 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 444.29 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-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 90643442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).