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

C15H12N4O2 — CID 136782440

IUPAC4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESCOc1ccc(Cc2noc(-c3c[nH]c(C#N)c3)n2)cc1
InChIInChI=1S/C15H12N4O2/c1-20-13-4-2-10(3-5-13)6-14-18-15(21-19-14)11-7-12(8-16)17-9-11/h2-5,7,9,17H,6H2,1H3
InChIKeyYBVFBWHVVKCEMN-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.54
Rot. Bonds4

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

4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136782440) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136782440
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESCOc1ccc(Cc2noc(-c3c[nH]c(C#N)c3)n2)cc1
InChIInChI=1S/C15H12N4O2/c1-20-13-4-2-10(3-5-13)6-14-18-15(21-19-14)11-7-12(8-16)17-9-11/h2-5,7,9,17H,6H2,1H3
InChIKeyYBVFBWHVVKCEMN-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

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
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782462
4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136771141
4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782438
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61375130
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
4-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700997
5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136683187
4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106523839
3-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 12762723
5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136701122

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136782440) is 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is COc1ccc(Cc2noc(-c3c[nH]c(C#N)c3)n2)cc1.
What is the InChIKey of 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is YBVFBWHVVKCEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-20-13-4-2-10(3-5-13)6-14-18-15(21-19-14)11-7-12(8-16)17-9-11/h2-5,7,9,17H,6H2,1H3.
What are the key properties of 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
4-[3-[(4-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 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136782440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).