1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C23H24N4O3 — CID 53019736

IUPAC1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(Cn2nc(C)cc2C)OC1c1ccccc1OCc1ccccc1
InChIInChI=1S/C23H24N4O3/c1-16-13-17(2)26(24-16)14-22-25-27(18(3)28)23(30-22)20-11-7-8-12-21(20)29-15-19-9-5-4-6-10-19/h4-13,23H,14-15H2,1-3H3
InChIKeyBHIYYYWKBIEGFY-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.97
Rot. Bonds6

About 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 53019736) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID53019736
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(Cn2nc(C)cc2C)OC1c1ccccc1OCc1ccccc1
InChIInChI=1S/C23H24N4O3/c1-16-13-17(2)26(24-16)14-22-25-27(18(3)28)23(30-22)20-11-7-8-12-21(20)29-15-19-9-5-4-6-10-19/h4-13,23H,14-15H2,1-3H3
InChIKeyBHIYYYWKBIEGFY-UHFFFAOYSA-N
XLogP3.97
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 53019736) is 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(Cn2nc(C)cc2C)OC1c1ccccc1OCc1ccccc1.
What is the InChIKey of 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is BHIYYYWKBIEGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16-13-17(2)26(24-16)14-22-25-27(18(3)28)23(30-22)20-11-7-8-12-21(20)29-15-19-9-5-4-6-10-19/h4-13,23H,14-15H2,1-3H3.
What are the key properties of 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 404.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 53019736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).