1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one

C13H16N2O2 — CID 79105904

IUPAC1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(Cc2cc(C)no2)c1
InChIInChI=1S/C13H16N2O2/c1-3-4-13(16)11-5-6-15(8-11)9-12-7-10(2)14-17-12/h5-8H,3-4,9H2,1-2H3
InChIKeyPSKBCQXOWIFZLN-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.82
Rot. Bonds5

About 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one

1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one (PubChem CID 79105904) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one
PubChem CID79105904
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(Cc2cc(C)no2)c1
InChIInChI=1S/C13H16N2O2/c1-3-4-13(16)11-5-6-15(8-11)9-12-7-10(2)14-17-12/h5-8H,3-4,9H2,1-2H3
InChIKeyPSKBCQXOWIFZLN-UHFFFAOYSA-N
XLogP2.82
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one (CID 79105904) is 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one is CCCC(=O)c1ccn(Cc2cc(C)no2)c1.
What is the InChIKey of 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one?
The InChIKey is PSKBCQXOWIFZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-4-13(16)11-5-6-15(8-11)9-12-7-10(2)14-17-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one?
1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 79105904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).