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

C17H20N4O2 — CID 22576987

IUPAC1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(Cn2nc(C)cc2C)OC1(C)c1ccccc1
InChIInChI=1S/C17H20N4O2/c1-12-10-13(2)20(18-12)11-16-19-21(14(3)22)17(4,23-16)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3
InChIKeyLLEMZXCEONBBFV-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.57
Rot. Bonds3

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

1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 22576987) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID22576987
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(Cn2nc(C)cc2C)OC1(C)c1ccccc1
InChIInChI=1S/C17H20N4O2/c1-12-10-13(2)20(18-12)11-16-19-21(14(3)22)17(4,23-16)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3
InChIKeyLLEMZXCEONBBFV-UHFFFAOYSA-N
XLogP2.57
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone (CID 22576987) is 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(Cn2nc(C)cc2C)OC1(C)c1ccccc1.
What is the InChIKey of 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is LLEMZXCEONBBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12-10-13(2)20(18-12)11-16-19-21(14(3)22)17(4,23-16)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3.
What are the key properties of 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 312.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 22576987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).