3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile

C17H19N5O — CID 130468593

IUPAC3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2noc(C3CCN(c4ccccc4)C3)n2)C1
InChIInChI=1S/C17H19N5O/c18-12-21-8-6-13(10-21)16-19-17(23-20-16)14-7-9-22(11-14)15-4-2-1-3-5-15/h1-5,13-14H,6-11H2
InChIKeyYIEKGNAARNCIEE-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.33
Rot. Bonds3

About 3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile

3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 130468593) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
PubChem CID130468593
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2noc(C3CCN(c4ccccc4)C3)n2)C1
InChIInChI=1S/C17H19N5O/c18-12-21-8-6-13(10-21)16-19-17(23-20-16)14-7-9-22(11-14)15-4-2-1-3-5-15/h1-5,13-14H,6-11H2
InChIKeyYIEKGNAARNCIEE-UHFFFAOYSA-N
XLogP2.33
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (CID 130468593) is 3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(c2noc(C3CCN(c4ccccc4)C3)n2)C1.
What is the InChIKey of 3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is YIEKGNAARNCIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c18-12-21-8-6-13(10-21)16-19-17(23-20-16)14-7-9-22(11-14)15-4-2-1-3-5-15/h1-5,13-14H,6-11H2.
What are the key properties of 3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130468593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).