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

C17H16N6O — CID 130468569

IUPAC3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESN#Cc1cccc(C2CN(c3nc(C4CCN(C#N)C4)no3)C2)c1
InChIInChI=1S/C17H16N6O/c18-7-12-2-1-3-13(6-12)15-9-23(10-15)17-20-16(21-24-17)14-4-5-22(8-14)11-19/h1-3,6,14-15H,4-5,8-10H2
InChIKeyOJWCQADQZPFVHP-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.82
Rot. Bonds3

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

3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 130468569) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
PubChem CID130468569
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESN#Cc1cccc(C2CN(c3nc(C4CCN(C#N)C4)no3)C2)c1
InChIInChI=1S/C17H16N6O/c18-7-12-2-1-3-13(6-12)15-9-23(10-15)17-20-16(21-24-17)14-4-5-22(8-14)11-19/h1-3,6,14-15H,4-5,8-10H2
InChIKeyOJWCQADQZPFVHP-UHFFFAOYSA-N
XLogP1.82
TPSA92.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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3-[(2S)-oxiran-2-yl]benzonitrile
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3-(oxan-3-yl)benzonitrile
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(3R)-3-pyrimidin-5-ylpyrrolidine-1-carbonitrile
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3-pyrrolidin-3-ylbenzonitrile;hydrochloride
CID 139593331
3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile
CID 136574503
3-[(3R)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 124891483

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (CID 130468569) is 3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is N#Cc1cccc(C2CN(c3nc(C4CCN(C#N)C4)no3)C2)c1.
What is the InChIKey of 3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is OJWCQADQZPFVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c18-7-12-2-1-3-13(6-12)15-9-23(10-15)17-20-16(21-24-17)14-4-5-22(8-14)11-19/h1-3,6,14-15H,4-5,8-10H2.
What are the key properties of 3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile has a molecular weight of 320.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(3-cyanophenyl)azetidin-1-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130468569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).