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

C15H12N4O2 — CID 136770720

IUPAC5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESCc1cc(-c2noc(-c3cc(C#N)c[nH]3)n2)cc(C)c1O
InChIInChI=1S/C15H12N4O2/c1-8-3-11(4-9(2)13(8)20)14-18-15(21-19-14)12-5-10(6-16)7-17-12/h3-5,7,17,20H,1-2H3
InChIKeyIPCIEAQTEJVHGT-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.93
Rot. Bonds2

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

5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (PubChem CID 136770720) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
PubChem CID136770720
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESCc1cc(-c2noc(-c3cc(C#N)c[nH]3)n2)cc(C)c1O
InChIInChI=1S/C15H12N4O2/c1-8-3-11(4-9(2)13(8)20)14-18-15(21-19-14)12-5-10(6-16)7-17-12/h3-5,7,17,20H,1-2H3
InChIKeyIPCIEAQTEJVHGT-UHFFFAOYSA-N
XLogP2.93
TPSA98.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-3-carbonitrile
CID 137015001
5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 137015006
2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenol
CID 135449004
5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136955791
5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136908918
3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 136770721
3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 136770725
5-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136771040
5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136908028
2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136746254
5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700976
5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770765

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (CID 136770720) is 5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is Cc1cc(-c2noc(-c3cc(C#N)c[nH]3)n2)cc(C)c1O.
What is the InChIKey of 5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The InChIKey is IPCIEAQTEJVHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-8-3-11(4-9(2)13(8)20)14-18-15(21-19-14)12-5-10(6-16)7-17-12/h3-5,7,17,20H,1-2H3.
What are the key properties of 5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile has a molecular weight of 280.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 136770720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).