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

C12H14N2O2 — CID 79099825

IUPAC1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2cc(C)no2)c1
InChIInChI=1S/C12H14N2O2/c1-3-12(15)10-4-5-14(7-10)8-11-6-9(2)13-16-11/h4-7H,3,8H2,1-2H3
InChIKeyBPORJZJMXPMROW-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.43
Rot. Bonds4

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

1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 79099825) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID79099825
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2cc(C)no2)c1
InChIInChI=1S/C12H14N2O2/c1-3-12(15)10-4-5-14(7-10)8-11-6-9(2)13-16-11/h4-7H,3,8H2,1-2H3
InChIKeyBPORJZJMXPMROW-UHFFFAOYSA-N
XLogP2.43
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.43
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]propan-1-one?
The IUPAC name of 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one (CID 79099825) is 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(Cc2cc(C)no2)c1.
What is the InChIKey of 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is BPORJZJMXPMROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-12(15)10-4-5-14(7-10)8-11-6-9(2)13-16-11/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one?
1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 218.26 g/mol, XLogP of 2.43, 4 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]propan-1-one is sourced from PubChem (CID 79099825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).