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

C14H10N4O — CID 136908045

IUPAC4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESCc1cccc(-c2noc(-c3c[nH]c(C#N)c3)n2)c1
InChIInChI=1S/C14H10N4O/c1-9-3-2-4-10(5-9)13-17-14(19-18-13)11-6-12(7-15)16-8-11/h2-6,8,16H,1H3
InChIKeyVXUHAMQGNFSULD-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.91
Rot. Bonds2

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

4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136908045) has the molecular formula C14H10N4O and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136908045
Molecular FormulaC14H10N4O
Molecular Weight250.26 g/mol
Exact Mass250.09
IUPAC Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESCc1cccc(-c2noc(-c3c[nH]c(C#N)c3)n2)c1
InChIInChI=1S/C14H10N4O/c1-9-3-2-4-10(5-9)13-17-14(19-18-13)11-6-12(7-15)16-8-11/h2-6,8,16H,1H3
InChIKeyVXUHAMQGNFSULD-UHFFFAOYSA-N
XLogP2.91
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782415
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782462
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
4-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700997
4-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770953
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-carbonitrile
CID 104656670
3-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 2237693
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136701103
3-methyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 75527889
3-(3-methylphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 134593682
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136782420
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782450

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136908045) is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is Cc1cccc(-c2noc(-c3c[nH]c(C#N)c3)n2)c1.
What is the InChIKey of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is VXUHAMQGNFSULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O/c1-9-3-2-4-10(5-9)13-17-14(19-18-13)11-6-12(7-15)16-8-11/h2-6,8,16H,1H3.
What are the key properties of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 250.26 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136908045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).