5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile

C12H14N4O — CID 103739765

IUPAC5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1-c1nc(C(C)(C)C)no1
InChIInChI=1S/C12H14N4O/c1-12(2,3)11-14-10(17-15-11)9-5-8(6-13)7-16(9)4/h5,7H,1-4H3
InChIKeyOTADBOALRDLFKI-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.24
Rot. Bonds1

About 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile

5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile (PubChem CID 103739765) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile
PubChem CID103739765
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1-c1nc(C(C)(C)C)no1
InChIInChI=1S/C12H14N4O/c1-12(2,3)11-14-10(17-15-11)9-5-8(6-13)7-16(9)4/h5,7H,1-4H3
InChIKeyOTADBOALRDLFKI-UHFFFAOYSA-N
XLogP2.24
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 136889617
1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
CID 106527540
1-methyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
CID 113437982
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
ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 106526585
5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104677103
5-(4-cyano-1-methylpyrrol-2-yl)-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 106527900
1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
CID 97222256
5-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104677263

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile (CID 103739765) is 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)cc1-c1nc(C(C)(C)C)no1.
What is the InChIKey of 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile?
The InChIKey is OTADBOALRDLFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-12(2,3)11-14-10(17-15-11)9-5-8(6-13)7-16(9)4/h5,7H,1-4H3.
What are the key properties of 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile?
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile has a molecular weight of 230.27 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 103739765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).