4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C12H16N4O2 — CID 82903373

IUPAC4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(-c2cncn2C)no1)C(C)C
InChIInChI=1S/C12H16N4O2/c1-7(2)10(8(3)17)12-14-11(15-18-12)9-5-13-6-16(9)4/h5-7,10H,1-4H3
InChIKeyRXHQDRRRUGAQQD-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.80
Rot. Bonds4

About 4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one

4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 82903373) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID82903373
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(-c2cncn2C)no1)C(C)C
InChIInChI=1S/C12H16N4O2/c1-7(2)10(8(3)17)12-14-11(15-18-12)9-5-13-6-16(9)4/h5-7,10H,1-4H3
InChIKeyRXHQDRRRUGAQQD-UHFFFAOYSA-N
XLogP1.80
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82903110
ethyl 2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 82895652
4-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344584
N-ethyl-4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82902395
[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 82903111
2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 82895457
3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 79780846
4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346626
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106849937
1-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 82895642
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344241
4-methyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344414

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 82903373) is 4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CC(=O)C(c1nc(-c2cncn2C)no1)C(C)C.
What is the InChIKey of 4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is RXHQDRRRUGAQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(2)10(8(3)17)12-14-11(15-18-12)9-5-13-6-16(9)4/h5-7,10H,1-4H3.
What are the key properties of 4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 248.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 82903373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).