3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole

C20H24N4O2 — CID 15341410

IUPAC3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
SMILESCCc1ccc(CCCOc2c(C)cc(-c3noc(C)n3)cc2C)nn1
InChIInChI=1S/C20H24N4O2/c1-5-17-8-9-18(23-22-17)7-6-10-25-19-13(2)11-16(12-14(19)3)20-21-15(4)26-24-20/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyBPONGXDCZYPZGW-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.03
Rot. Bonds7

About 3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole

3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 15341410) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID15341410
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
SMILESCCc1ccc(CCCOc2c(C)cc(-c3noc(C)n3)cc2C)nn1
InChIInChI=1S/C20H24N4O2/c1-5-17-8-9-18(23-22-17)7-6-10-25-19-13(2)11-16(12-14(19)3)20-21-15(4)26-24-20/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyBPONGXDCZYPZGW-UHFFFAOYSA-N
XLogP4.03
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole (CID 15341410) is 3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole is CCc1ccc(CCCOc2c(C)cc(-c3noc(C)n3)cc2C)nn1.
What is the InChIKey of 3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is BPONGXDCZYPZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-5-17-8-9-18(23-22-17)7-6-10-25-19-13(2)11-16(12-14(19)3)20-21-15(4)26-24-20/h8-9,11-12H,5-7,10H2,1-4H3.
What are the key properties of 3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 352.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 15341410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).