ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate

C21H19ClN4O5 — CID 87517481

IUPACethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ncc2cc(-c3noc(-c4ccc(OOC)c(Cl)c4)n3)ccc21
InChIInChI=1S/C21H19ClN4O5/c1-3-29-19(27)8-9-26-17-6-4-13(10-15(17)12-23-26)20-24-21(30-25-20)14-5-7-18(31-28-2)16(22)11-14/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyFIRUKNDSVHQKFY-UHFFFAOYSA-N
MW442.86 g/mol
LogP4.30
Rot. Bonds8

About ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate

ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (PubChem CID 87517481) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
PubChem CID87517481
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC Nameethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ncc2cc(-c3noc(-c4ccc(OOC)c(Cl)c4)n3)ccc21
InChIInChI=1S/C21H19ClN4O5/c1-3-29-19(27)8-9-26-17-6-4-13(10-15(17)12-23-26)20-24-21(30-25-20)14-5-7-18(31-28-2)16(22)11-14/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyFIRUKNDSVHQKFY-UHFFFAOYSA-N
XLogP4.30
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate with MolForge

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Related Compounds

ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
CID 147980741
ethyl 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-2-yl]propanoate
CID 67094462
3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid
CID 25060205
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
ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
CID 59316771
sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
CID 158453030
4-[5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 25059176
3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
CID 25063090
3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
CID 57398267
3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
CID 53245916
methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate
CID 67236113
ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]propanoate
CID 59316733

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (CID 87517481) is ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is CCOC(=O)CCn1ncc2cc(-c3noc(-c4ccc(OOC)c(Cl)c4)n3)ccc21.
What is the InChIKey of ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The InChIKey is FIRUKNDSVHQKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c1-3-29-19(27)8-9-26-17-6-4-13(10-15(17)12-23-26)20-24-21(30-25-20)14-5-7-18(31-28-2)16(22)11-14/h4-7,10-12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate has a molecular weight of 442.86 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[5-(3-chloro-4-methylperoxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is sourced from PubChem (CID 87517481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).