5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile

C13H6F2N4O — CID 136700976

IUPAC5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(-c3cc(F)cc(F)c3)no2)[nH]1
InChIInChI=1S/C13H6F2N4O/c14-8-3-7(4-9(15)5-8)12-18-13(20-19-12)11-2-1-10(6-16)17-11/h1-5,17H
InChIKeyBJYQBMHFMZGIEW-UHFFFAOYSA-N
MW272.21 g/mol
LogP2.88
Rot. Bonds2

About 5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile

5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136700976) has the molecular formula C13H6F2N4O and a molecular weight of 272.21 g/mol. Its IUPAC name is 5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136700976
Molecular FormulaC13H6F2N4O
Molecular Weight272.21 g/mol
Exact Mass272.05
IUPAC Name5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(-c3cc(F)cc(F)c3)no2)[nH]1
InChIInChI=1S/C13H6F2N4O/c14-8-3-7(4-9(15)5-8)12-18-13(20-19-12)11-2-1-10(6-16)17-11/h1-5,17H
InChIKeyBJYQBMHFMZGIEW-UHFFFAOYSA-N
XLogP2.88
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136700976) is 5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is N#Cc1ccc(-c2nc(-c3cc(F)cc(F)c3)no2)[nH]1.
What is the InChIKey of 5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is BJYQBMHFMZGIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F2N4O/c14-8-3-7(4-9(15)5-8)12-18-13(20-19-12)11-2-1-10(6-16)17-11/h1-5,17H.
What are the key properties of 5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 272.21 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136700976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).