5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile

C14H11N5O2 — CID 136701122

About 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile

5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (PubChem CID 136701122) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
• PubChem CID: 136701122
• Molecular Formula: C14H11N5O2
• Molecular Weight: 281.28 g/mol
• Exact Mass: 281.09
• IUPAC Name: 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
• SMILES: COc1ccc(Cc2noc(-c3cc(C#N)c[nH]3)n2)cn1
• InChI: InChI=1S/C14H11N5O2/c1-20-13-3-2-9(7-17-13)5-12-18-14(21-19-12)11-4-10(6-15)8-16-11/h2-4,7-8,16H,5H2,1H3
• InChIKey: NWSTWKCYYSVHBR-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.28
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?

The IUPAC name of 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (CID 136701122) is 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.

What is the SMILES notation for 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?

The canonical SMILES for 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is COc1ccc(Cc2noc(-c3cc(C#N)c[nH]3)n2)cn1.

What is the InChIKey of 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?

The InChIKey is NWSTWKCYYSVHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c1-20-13-3-2-9(7-17-13)5-12-18-14(21-19-12)11-4-10(6-15)8-16-11/h2-4,7-8,16H,5H2,1H3.

What are the key properties of 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?

5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile has a molecular weight of 281.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 136701122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).