5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole

C14H12ClN3O — CID 53193149

IUPAC5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2cccn2Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H12ClN3O/c1-10-16-14(19-17-10)13-6-3-7-18(13)9-11-4-2-5-12(15)8-11/h2-8H,9H2,1H3
InChIKeyGXOQINCLAIBWLA-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.55
Rot. Bonds3

About 5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole

5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 53193149) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID53193149
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2cccn2Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H12ClN3O/c1-10-16-14(19-17-10)13-6-3-7-18(13)9-11-4-2-5-12(15)8-11/h2-8H,9H2,1H3
InChIKeyGXOQINCLAIBWLA-UHFFFAOYSA-N
XLogP3.55
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole (CID 53193149) is 5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2cccn2Cc2cccc(Cl)c2)n1.
What is the InChIKey of 5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is GXOQINCLAIBWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-10-16-14(19-17-10)13-6-3-7-18(13)9-11-4-2-5-12(15)8-11/h2-8H,9H2,1H3.
What are the key properties of 5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole?
5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 273.72 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 53193149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).