5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile

C15H11FN4O — CID 104677103

IUPAC5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
SMILESCc1cc(F)ccc1-c1noc(-c2cc(C#N)cn2C)n1
InChIInChI=1S/C15H11FN4O/c1-9-5-11(16)3-4-12(9)14-18-15(21-19-14)13-6-10(7-17)8-20(13)2/h3-6,8H,1-2H3
InChIKeyCDUXTSADRPFQLC-UHFFFAOYSA-N
MW282.28 g/mol
LogP3.06
Rot. Bonds2

About 5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile

5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile (PubChem CID 104677103) has the molecular formula C15H11FN4O and a molecular weight of 282.28 g/mol. Its IUPAC name is 5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
PubChem CID104677103
Molecular FormulaC15H11FN4O
Molecular Weight282.28 g/mol
Exact Mass282.09
IUPAC Name5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
SMILESCc1cc(F)ccc1-c1noc(-c2cc(C#N)cn2C)n1
InChIInChI=1S/C15H11FN4O/c1-9-5-11(16)3-4-12(9)14-18-15(21-19-14)13-6-10(7-17)8-20(13)2/h3-6,8H,1-2H3
InChIKeyCDUXTSADRPFQLC-UHFFFAOYSA-N
XLogP3.06
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104677156
5-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104677263
5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 136889617
1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrole-3-carbonitrile
CID 103739760
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813512
4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 81273589
3-methyl-4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526519
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile
CID 103739765
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 81261221
3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795545
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 107283100
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526095

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile (CID 104677103) is 5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile is Cc1cc(F)ccc1-c1noc(-c2cc(C#N)cn2C)n1.
What is the InChIKey of 5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is CDUXTSADRPFQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O/c1-9-5-11(16)3-4-12(9)14-18-15(21-19-14)13-6-10(7-17)8-20(13)2/h3-6,8H,1-2H3.
What are the key properties of 5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile?
5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 282.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 104677103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).