5-tert-butyl-1-(oxetan-3-yl)pyrazole

C10H16N2O — CID 177281776

IUPAC5-tert-butyl-1-(oxetan-3-yl)pyrazole
SMILESCC(C)(C)c1ccnn1C1COC1
InChIInChI=1S/C10H16N2O/c1-10(2,3)9-4-5-11-12(9)8-6-13-7-8/h4-5,8H,6-7H2,1-3H3
InChIKeyQAUMNYIIWLTXIU-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.75
Rot. Bonds1

About 5-tert-butyl-1-(oxetan-3-yl)pyrazole

5-tert-butyl-1-(oxetan-3-yl)pyrazole (PubChem CID 177281776) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-tert-butyl-1-(oxetan-3-yl)pyrazole.

Molecular Properties

Compound Name5-tert-butyl-1-(oxetan-3-yl)pyrazole
PubChem CID177281776
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name5-tert-butyl-1-(oxetan-3-yl)pyrazole
SMILESCC(C)(C)c1ccnn1C1COC1
InChIInChI=1S/C10H16N2O/c1-10(2,3)9-4-5-11-12(9)8-6-13-7-8/h4-5,8H,6-7H2,1-3H3
InChIKeyQAUMNYIIWLTXIU-UHFFFAOYSA-N
XLogP1.75
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(oxetan-3-yl)pyrazole?
The IUPAC name of 5-tert-butyl-1-(oxetan-3-yl)pyrazole (CID 177281776) is 5-tert-butyl-1-(oxetan-3-yl)pyrazole.
What is the SMILES notation for 5-tert-butyl-1-(oxetan-3-yl)pyrazole?
The canonical SMILES for 5-tert-butyl-1-(oxetan-3-yl)pyrazole is CC(C)(C)c1ccnn1C1COC1.
What is the InChIKey of 5-tert-butyl-1-(oxetan-3-yl)pyrazole?
The InChIKey is QAUMNYIIWLTXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-10(2,3)9-4-5-11-12(9)8-6-13-7-8/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(oxetan-3-yl)pyrazole?
5-tert-butyl-1-(oxetan-3-yl)pyrazole has a molecular weight of 180.25 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(oxetan-3-yl)pyrazole is sourced from PubChem (CID 177281776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).