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

C12H20N2O — CID 121475953

IUPAC3-tert-butyl-1-(oxan-4-yl)pyrazole
SMILESCC(C)(C)c1ccn(C2CCOCC2)n1
InChIInChI=1S/C12H20N2O/c1-12(2,3)11-4-7-14(13-11)10-5-8-15-9-6-10/h4,7,10H,5-6,8-9H2,1-3H3
InChIKeyXEODBAMXYDWPNW-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.53
Rot. Bonds1

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

3-tert-butyl-1-(oxan-4-yl)pyrazole (PubChem CID 121475953) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 3-tert-butyl-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-(oxan-4-yl)pyrazole
PubChem CID121475953
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name3-tert-butyl-1-(oxan-4-yl)pyrazole
SMILESCC(C)(C)c1ccn(C2CCOCC2)n1
InChIInChI=1S/C12H20N2O/c1-12(2,3)11-4-7-14(13-11)10-5-8-15-9-6-10/h4,7,10H,5-6,8-9H2,1-3H3
InChIKeyXEODBAMXYDWPNW-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 3-tert-butyl-1-(oxan-4-yl)pyrazole?
The IUPAC name of 3-tert-butyl-1-(oxan-4-yl)pyrazole (CID 121475953) is 3-tert-butyl-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 3-tert-butyl-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 3-tert-butyl-1-(oxan-4-yl)pyrazole is CC(C)(C)c1ccn(C2CCOCC2)n1.
What is the InChIKey of 3-tert-butyl-1-(oxan-4-yl)pyrazole?
The InChIKey is XEODBAMXYDWPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-12(2,3)11-4-7-14(13-11)10-5-8-15-9-6-10/h4,7,10H,5-6,8-9H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(oxan-4-yl)pyrazole?
3-tert-butyl-1-(oxan-4-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 3-tert-butyl-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 121475953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).