1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol

C12H16N2O2 — CID 79108886

IUPAC1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(Cc2cnoc2)c1
InChIInChI=1S/C12H16N2O2/c1-2-3-12(15)11-4-5-14(8-11)7-10-6-13-16-9-10/h4-6,8-9,12,15H,2-3,7H2,1H3
InChIKeyLEKVGYQDHZEXDB-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.36
Rot. Bonds5

About 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol

1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol (PubChem CID 79108886) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol
PubChem CID79108886
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(Cc2cnoc2)c1
InChIInChI=1S/C12H16N2O2/c1-2-3-12(15)11-4-5-14(8-11)7-10-6-13-16-9-10/h4-6,8-9,12,15H,2-3,7H2,1H3
InChIKeyLEKVGYQDHZEXDB-UHFFFAOYSA-N
XLogP2.36
TPSA51.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol?
The IUPAC name of 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol (CID 79108886) is 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol?
The canonical SMILES for 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol is CCCC(O)c1ccn(Cc2cnoc2)c1.
What is the InChIKey of 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol?
The InChIKey is LEKVGYQDHZEXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-3-12(15)11-4-5-14(8-11)7-10-6-13-16-9-10/h4-6,8-9,12,15H,2-3,7H2,1H3.
What are the key properties of 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol?
1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol has a molecular weight of 220.27 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol is sourced from PubChem (CID 79108886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).