3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole

C22H20N4O4 — CID 53022148

IUPAC3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)[nH]n2)cc1
InChIInChI=1S/C22H20N4O4/c1-2-3-10-27-16-7-4-14(5-8-16)17-12-18(25-24-17)22-23-21(26-30-22)15-6-9-19-20(11-15)29-13-28-19/h4-9,11-12H,2-3,10,13H2,1H3,(H,24,25)
InChIKeyIDXCEHHYRVFOBO-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.70
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole (PubChem CID 53022148) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
PubChem CID53022148
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)[nH]n2)cc1
InChIInChI=1S/C22H20N4O4/c1-2-3-10-27-16-7-4-14(5-8-16)17-12-18(25-24-17)22-23-21(26-30-22)15-6-9-19-20(11-15)29-13-28-19/h4-9,11-12H,2-3,10,13H2,1H3,(H,24,25)
InChIKeyIDXCEHHYRVFOBO-UHFFFAOYSA-N
XLogP4.70
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole (CID 53022148) is 3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole is CCCCOc1ccc(-c2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)[nH]n2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
The InChIKey is IDXCEHHYRVFOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-2-3-10-27-16-7-4-14(5-8-16)17-12-18(25-24-17)22-23-21(26-30-22)15-6-9-19-20(11-15)29-13-28-19/h4-9,11-12H,2-3,10,13H2,1H3,(H,24,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole has a molecular weight of 404.43 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53022148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).