5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile

C22H20N6O3 — CID 89137853

IUPAC5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc4c(cnn4CCCC=O)c3)no2)cc1C#N
InChIInChI=1S/C22H20N6O3/c1-14(2)30-21-16(11-23)10-18(12-24-21)22-26-20(27-31-22)15-5-6-19-17(9-15)13-25-28(19)7-3-4-8-29/h5-6,8-10,12-14H,3-4,7H2,1-2H3
InChIKeyGVUAKBGMBWHUKM-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.79
Rot. Bonds8

About 5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile

5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile (PubChem CID 89137853) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile
PubChem CID89137853
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc4c(cnn4CCCC=O)c3)no2)cc1C#N
InChIInChI=1S/C22H20N6O3/c1-14(2)30-21-16(11-23)10-18(12-24-21)22-26-20(27-31-22)15-5-6-19-17(9-15)13-25-28(19)7-3-4-8-29/h5-6,8-10,12-14H,3-4,7H2,1-2H3
InChIKeyGVUAKBGMBWHUKM-UHFFFAOYSA-N
XLogP3.79
TPSA119.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
CID 53245916
4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylbutanoic acid
CID 25060476
5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 88569991
5-[3-[4-fluoro-1-methyl-3-(3-oxopropyl)indol-7-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile
CID 89102464
sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride
CID 173039437
4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid
CID 53247615
4-[5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 25059176
ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
CID 147980741
5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane
CID 67284902
3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid
CID 25060205
5-[3-[1'-(3-hydroxypropyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile
CID 167297686
3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 59318418

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile?
The IUPAC name of 5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile (CID 89137853) is 5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile is CC(C)Oc1ncc(-c2nc(-c3ccc4c(cnn4CCCC=O)c3)no2)cc1C#N.
What is the InChIKey of 5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile?
The InChIKey is GVUAKBGMBWHUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-14(2)30-21-16(11-23)10-18(12-24-21)22-26-20(27-31-22)15-5-6-19-17(9-15)13-25-28(19)7-3-4-8-29/h5-6,8-10,12-14H,3-4,7H2,1-2H3.
What are the key properties of 5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile?
5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile has a molecular weight of 416.44 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(4-oxobutyl)indazol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile is sourced from PubChem (CID 89137853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).