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

C17H16N6O — CID 130468652

IUPAC3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESCn1cc(-c2ccc(-c3nc(C4CCN(C#N)C4)no3)cc2)cn1
InChIInChI=1S/C17H16N6O/c1-22-9-15(8-19-22)12-2-4-13(5-3-12)17-20-16(21-24-17)14-6-7-23(10-14)11-18/h2-5,8-9,14H,6-7,10H2,1H3
InChIKeyLIMRCTOYDOPWQU-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.41
Rot. Bonds3

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

3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 130468652) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
PubChem CID130468652
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESCn1cc(-c2ccc(-c3nc(C4CCN(C#N)C4)no3)cc2)cn1
InChIInChI=1S/C17H16N6O/c1-22-9-15(8-19-22)12-2-4-13(5-3-12)17-20-16(21-24-17)14-6-7-23(10-14)11-18/h2-5,8-9,14H,6-7,10H2,1H3
InChIKeyLIMRCTOYDOPWQU-UHFFFAOYSA-N
XLogP2.41
TPSA83.77 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 ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (CID 130468652) is 3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is Cn1cc(-c2ccc(-c3nc(C4CCN(C#N)C4)no3)cc2)cn1.
What is the InChIKey of 3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is LIMRCTOYDOPWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-22-9-15(8-19-22)12-2-4-13(5-3-12)17-20-16(21-24-17)14-6-7-23(10-14)11-18/h2-5,8-9,14H,6-7,10H2,1H3.
What are the key properties of 3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile has a molecular weight of 320.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130468652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).