[3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone

C20H19N3O2 — CID 50778898

IUPAC[3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1-c1nc(-c2cccc(C(=O)N3CCCC3)c2)no1
InChIInChI=1S/C20H19N3O2/c1-14-7-2-3-10-17(14)19-21-18(22-25-19)15-8-6-9-16(13-15)20(24)23-11-4-5-12-23/h2-3,6-10,13H,4-5,11-12H2,1H3
InChIKeyBQEZNVXGCIDMFJ-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.95
Rot. Bonds3

About [3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone

[3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 50778898) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is [3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID50778898
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name[3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1-c1nc(-c2cccc(C(=O)N3CCCC3)c2)no1
InChIInChI=1S/C20H19N3O2/c1-14-7-2-3-10-17(14)19-21-18(22-25-19)15-8-6-9-16(13-15)20(24)23-11-4-5-12-23/h2-3,6-10,13H,4-5,11-12H2,1H3
InChIKeyBQEZNVXGCIDMFJ-UHFFFAOYSA-N
XLogP3.95
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 50778898) is [3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone is Cc1ccccc1-c1nc(-c2cccc(C(=O)N3CCCC3)c2)no1.
What is the InChIKey of [3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is BQEZNVXGCIDMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-14-7-2-3-10-17(14)19-21-18(22-25-19)15-8-6-9-16(13-15)20(24)23-11-4-5-12-23/h2-3,6-10,13H,4-5,11-12H2,1H3.
What are the key properties of [3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
[3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 333.39 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50778898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).