2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone

C18H19N3O2 — CID 164966486

IUPAC2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
SMILESCC(C)c1coc(CC(=O)c2cccn2Cc2ccncc2)n1
InChIInChI=1S/C18H19N3O2/c1-13(2)15-12-23-18(20-15)10-17(22)16-4-3-9-21(16)11-14-5-7-19-8-6-14/h3-9,12-13H,10-11H2,1-2H3
InChIKeyCNYBGTUMHFZOBH-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.47
Rot. Bonds6

About 2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone

2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone (PubChem CID 164966486) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
PubChem CID164966486
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
SMILESCC(C)c1coc(CC(=O)c2cccn2Cc2ccncc2)n1
InChIInChI=1S/C18H19N3O2/c1-13(2)15-12-23-18(20-15)10-17(22)16-4-3-9-21(16)11-14-5-7-19-8-6-14/h3-9,12-13H,10-11H2,1-2H3
InChIKeyCNYBGTUMHFZOBH-UHFFFAOYSA-N
XLogP3.47
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The IUPAC name of 2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone (CID 164966486) is 2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone is CC(C)c1coc(CC(=O)c2cccn2Cc2ccncc2)n1.
What is the InChIKey of 2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The InChIKey is CNYBGTUMHFZOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-13(2)15-12-23-18(20-15)10-17(22)16-4-3-9-21(16)11-14-5-7-19-8-6-14/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone has a molecular weight of 309.37 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yl-1,3-oxazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 164966486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).