5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile

C15H12N6O3 — CID 167867410

IUPAC5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(Cc2nc(C3COc4ccccc4O3)no2)c1N
InChIInChI=1S/C15H12N6O3/c16-5-9-6-18-21(14(9)17)7-13-19-15(20-24-13)12-8-22-10-3-1-2-4-11(10)23-12/h1-4,6,12H,7-8,17H2
InChIKeyDGIWWAHPOFXXLS-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.28
Rot. Bonds3

About 5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile

5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile (PubChem CID 167867410) has the molecular formula C15H12N6O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is 5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile
PubChem CID167867410
Molecular FormulaC15H12N6O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(Cc2nc(C3COc4ccccc4O3)no2)c1N
InChIInChI=1S/C15H12N6O3/c16-5-9-6-18-21(14(9)17)7-13-19-15(20-24-13)12-8-22-10-3-1-2-4-11(10)23-12/h1-4,6,12H,7-8,17H2
InChIKeyDGIWWAHPOFXXLS-UHFFFAOYSA-N
XLogP1.28
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole
CID 138013571
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65351994
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65352142
(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915342
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81164247
5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
CID 65353525
N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine
CID 65351587
4-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,5-triazin-2-amine
CID 65356241
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97330359
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106471931
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83191926
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 65351595

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile (CID 167867410) is 5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile is N#Cc1cnn(Cc2nc(C3COc4ccccc4O3)no2)c1N.
What is the InChIKey of 5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile?
The InChIKey is DGIWWAHPOFXXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3/c16-5-9-6-18-21(14(9)17)7-13-19-15(20-24-13)12-8-22-10-3-1-2-4-11(10)23-12/h1-4,6,12H,7-8,17H2.
What are the key properties of 5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile?
5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile has a molecular weight of 324.30 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 167867410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).