5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole

C11H16N4O3 — CID 65197961

IUPAC5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(-c2cnn(C)c2)no1
InChIInChI=1S/C11H16N4O3/c1-4-16-11(17-5-2)10-13-9(14-18-10)8-6-12-15(3)7-8/h6-7,11H,4-5H2,1-3H3
InChIKeyVNBMYMOTBCBNJY-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.54
Rot. Bonds6

About 5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole

5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole (PubChem CID 65197961) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
PubChem CID65197961
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(-c2cnn(C)c2)no1
InChIInChI=1S/C11H16N4O3/c1-4-16-11(17-5-2)10-13-9(14-18-10)8-6-12-15(3)7-8/h6-7,11H,4-5H2,1-3H3
InChIKeyVNBMYMOTBCBNJY-UHFFFAOYSA-N
XLogP1.54
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole (CID 65197961) is 5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole is CCOC(OCC)c1nc(-c2cnn(C)c2)no1.
What is the InChIKey of 5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is VNBMYMOTBCBNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-4-16-11(17-5-2)10-13-9(14-18-10)8-6-12-15(3)7-8/h6-7,11H,4-5H2,1-3H3.
What are the key properties of 5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole?
5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 252.27 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 65197961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).