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

C15H12N4O2 — CID 136908018

IUPAC5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESCOc1ccccc1Cc1noc(-c2ccc(C#N)[nH]2)n1
InChIInChI=1S/C15H12N4O2/c1-20-13-5-3-2-4-10(13)8-14-18-15(21-19-14)12-7-6-11(9-16)17-12/h2-7,17H,8H2,1H3
InChIKeyVFUAUJPBVQXIKA-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.54
Rot. Bonds4

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

5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136908018) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136908018
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESCOc1ccccc1Cc1noc(-c2ccc(C#N)[nH]2)n1
InChIInChI=1S/C15H12N4O2/c1-20-13-5-3-2-4-10(13)8-14-18-15(21-19-14)12-7-6-11(9-16)17-12/h2-7,17H,8H2,1H3
InChIKeyVFUAUJPBVQXIKA-UHFFFAOYSA-N
XLogP2.54
TPSA87.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683214
5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136683187
5-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770692
5-(2-chlorophenyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 874813
5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136908026
2-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61261410
3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 62470170
4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 62808037
5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136907998
4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methyl-1,2-thiazol-5-amine
CID 79398311
5-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683234
5-(3-amino-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136770759

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136908018) is 5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is COc1ccccc1Cc1noc(-c2ccc(C#N)[nH]2)n1.
What is the InChIKey of 5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is VFUAUJPBVQXIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-20-13-5-3-2-4-10(13)8-14-18-15(21-19-14)12-7-6-11(9-16)17-12/h2-7,17H,8H2,1H3.
What are the key properties of 5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 280.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136908018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).