1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile

C11H12N4O3S — CID 106527540

IUPAC1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
SMILESCC(c1noc(-c2cc(C#N)cn2C)n1)S(C)(=O)=O
InChIInChI=1S/C11H12N4O3S/c1-7(19(3,16)17)10-13-11(18-14-10)9-4-8(5-12)6-15(9)2/h4,6-7H,1-3H3
InChIKeyQRPVOWGWTGPVLN-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.05
Rot. Bonds3

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

1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile (PubChem CID 106527540) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
PubChem CID106527540
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
SMILESCC(c1noc(-c2cc(C#N)cn2C)n1)S(C)(=O)=O
InChIInChI=1S/C11H12N4O3S/c1-7(19(3,16)17)10-13-11(18-14-10)9-4-8(5-12)6-15(9)2/h4,6-7H,1-3H3
InChIKeyQRPVOWGWTGPVLN-UHFFFAOYSA-N
XLogP1.05
TPSA101.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
CID 113437982
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile
CID 103739765
5-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 106526842
5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104704137
5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811747
5-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104677263
ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 106526585
5-(4-cyano-1-methylpyrrol-2-yl)-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 106527900
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
5-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104677156
5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104677103

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile?
The IUPAC name of 1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile (CID 106527540) is 1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile?
The canonical SMILES for 1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile is CC(c1noc(-c2cc(C#N)cn2C)n1)S(C)(=O)=O.
What is the InChIKey of 1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile?
The InChIKey is QRPVOWGWTGPVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-7(19(3,16)17)10-13-11(18-14-10)9-4-8(5-12)6-15(9)2/h4,6-7H,1-3H3.
What are the key properties of 1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile?
1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile has a molecular weight of 280.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile is sourced from PubChem (CID 106527540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).