4-tert-butyl-1-(oxan-3-yl)pyrazole

C12H20N2O — CID 118371033

IUPAC4-tert-butyl-1-(oxan-3-yl)pyrazole
SMILESCC(C)(C)c1cnn(C2CCCOC2)c1
InChIInChI=1S/C12H20N2O/c1-12(2,3)10-7-13-14(8-10)11-5-4-6-15-9-11/h7-8,11H,4-6,9H2,1-3H3
InChIKeyBCNUPQLNKPBZMK-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.53
Rot. Bonds1

About 4-tert-butyl-1-(oxan-3-yl)pyrazole

4-tert-butyl-1-(oxan-3-yl)pyrazole (PubChem CID 118371033) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 4-tert-butyl-1-(oxan-3-yl)pyrazole.

Molecular Properties

Compound Name4-tert-butyl-1-(oxan-3-yl)pyrazole
PubChem CID118371033
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name4-tert-butyl-1-(oxan-3-yl)pyrazole
SMILESCC(C)(C)c1cnn(C2CCCOC2)c1
InChIInChI=1S/C12H20N2O/c1-12(2,3)10-7-13-14(8-10)11-5-4-6-15-9-11/h7-8,11H,4-6,9H2,1-3H3
InChIKeyBCNUPQLNKPBZMK-UHFFFAOYSA-N
XLogP2.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(oxan-3-yl)pyrazole?
The IUPAC name of 4-tert-butyl-1-(oxan-3-yl)pyrazole (CID 118371033) is 4-tert-butyl-1-(oxan-3-yl)pyrazole.
What is the SMILES notation for 4-tert-butyl-1-(oxan-3-yl)pyrazole?
The canonical SMILES for 4-tert-butyl-1-(oxan-3-yl)pyrazole is CC(C)(C)c1cnn(C2CCCOC2)c1.
What is the InChIKey of 4-tert-butyl-1-(oxan-3-yl)pyrazole?
The InChIKey is BCNUPQLNKPBZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-12(2,3)10-7-13-14(8-10)11-5-4-6-15-9-11/h7-8,11H,4-6,9H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(oxan-3-yl)pyrazole?
4-tert-butyl-1-(oxan-3-yl)pyrazole has a molecular weight of 208.31 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(oxan-3-yl)pyrazole is sourced from PubChem (CID 118371033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).