1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone

C23H23BrN4O2 — CID 92715558

IUPAC1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(-c3ccc(CC(C)C)cc3)n[nH]2)O[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C23H23BrN4O2/c1-14(2)11-16-7-9-17(10-8-16)20-13-21(26-25-20)22-27-28(15(3)29)23(30-22)18-5-4-6-19(24)12-18/h4-10,12-14,23H,11H2,1-3H3,(H,25,26)/t23-/m1/s1
InChIKeyVOJKYZQRIADZPI-HSZRJFAPSA-N
MW467.37 g/mol
LogP5.28
Rot. Bonds5

About 1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 92715558) has the molecular formula C23H23BrN4O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID92715558
Molecular FormulaC23H23BrN4O2
Molecular Weight467.37 g/mol
Exact Mass466.10
IUPAC Name1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(-c3ccc(CC(C)C)cc3)n[nH]2)O[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C23H23BrN4O2/c1-14(2)11-16-7-9-17(10-8-16)20-13-21(26-25-20)22-27-28(15(3)29)23(30-22)18-5-4-6-19(24)12-18/h4-10,12-14,23H,11H2,1-3H3,(H,25,26)/t23-/m1/s1
InChIKeyVOJKYZQRIADZPI-HSZRJFAPSA-N
XLogP5.28
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 92715558) is 1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cc(-c3ccc(CC(C)C)cc3)n[nH]2)O[C@@H]1c1cccc(Br)c1.
What is the InChIKey of 1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is VOJKYZQRIADZPI-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23BrN4O2/c1-14(2)11-16-7-9-17(10-8-16)20-13-21(26-25-20)22-27-28(15(3)29)23(30-22)18-5-4-6-19(24)12-18/h4-10,12-14,23H,11H2,1-3H3,(H,25,26)/t23-/m1/s1.
What are the key properties of 1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 467.37 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 92715558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).