5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile

C14H10N4O — CID 136683187

IUPAC5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(Cc3ccccc3)no2)[nH]1
InChIInChI=1S/C14H10N4O/c15-9-11-6-7-12(16-11)14-17-13(18-19-14)8-10-4-2-1-3-5-10/h1-7,16H,8H2
InChIKeyLYDXWCUVNNLEJV-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.53
Rot. Bonds3

About 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile

5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile (PubChem CID 136683187) has the molecular formula C14H10N4O and a molecular weight of 250.26 g/mol. Its IUPAC name is 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
PubChem CID136683187
Molecular FormulaC14H10N4O
Molecular Weight250.26 g/mol
Exact Mass250.09
IUPAC Name5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(Cc3ccccc3)no2)[nH]1
InChIInChI=1S/C14H10N4O/c15-9-11-6-7-12(16-11)14-17-13(18-19-14)8-10-4-2-1-3-5-10/h1-7,16H,8H2
InChIKeyLYDXWCUVNNLEJV-UHFFFAOYSA-N
XLogP2.53
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770692
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136782420
5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136908026
5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136908018
5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683214
5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136907998
5-(3-amino-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136770759
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782450
5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136683202
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782440
5-(5-cyano-1H-pyrrol-2-yl)-1,2,4-oxadiazole-3-carboxamide
CID 136771154
5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700976

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile (CID 136683187) is 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile is N#Cc1ccc(-c2nc(Cc3ccccc3)no2)[nH]1.
What is the InChIKey of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile?
The InChIKey is LYDXWCUVNNLEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O/c15-9-11-6-7-12(16-11)14-17-13(18-19-14)8-10-4-2-1-3-5-10/h1-7,16H,8H2.
What are the key properties of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile?
5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile has a molecular weight of 250.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136683187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).