3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile

C13H20N4O — CID 106527590

IUPAC3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(N2CCCC2)no1
InChIInChI=1S/C13H20N4O/c1-3-13(2,6-7-14)10-11-15-12(16-18-11)17-8-4-5-9-17/h3-6,8-10H2,1-2H3
InChIKeyBEUMGCBRDJDRMK-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.54
Rot. Bonds5

About 3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile

3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile (PubChem CID 106527590) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile.

Molecular Properties

Compound Name3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile
PubChem CID106527590
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(N2CCCC2)no1
InChIInChI=1S/C13H20N4O/c1-3-13(2,6-7-14)10-11-15-12(16-18-11)17-8-4-5-9-17/h3-6,8-10H2,1-2H3
InChIKeyBEUMGCBRDJDRMK-UHFFFAOYSA-N
XLogP2.54
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525266
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)acetonitrile
CID 106527584
5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 106526618
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525835
3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106524398
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106527319
3-methyl-4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106527591
3-[[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 107922321
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523946
3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile
CID 106524410
3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523598
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106527519

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile?
The IUPAC name of 3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile (CID 106527590) is 3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile.
What is the SMILES notation for 3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile?
The canonical SMILES for 3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile is CCC(C)(CC#N)Cc1nc(N2CCCC2)no1.
What is the InChIKey of 3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile?
The InChIKey is BEUMGCBRDJDRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-13(2,6-7-14)10-11-15-12(16-18-11)17-8-4-5-9-17/h3-6,8-10H2,1-2H3.
What are the key properties of 3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile?
3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile is sourced from PubChem (CID 106527590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).