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

C13H19F3N2O — CID 134331647

IUPAC5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1cc(C(F)(F)F)nn1C1CCOCC1
InChIInChI=1S/C13H19F3N2O/c1-12(2,3)11-8-10(13(14,15)16)17-18(11)9-4-6-19-7-5-9/h8-9H,4-7H2,1-3H3
InChIKeyATJPGTSSIDMQQI-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.55
Rot. Bonds1

About 5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole

5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 134331647) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
PubChem CID134331647
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1cc(C(F)(F)F)nn1C1CCOCC1
InChIInChI=1S/C13H19F3N2O/c1-12(2,3)11-8-10(13(14,15)16)17-18(11)9-4-6-19-7-5-9/h8-9H,4-7H2,1-3H3
InChIKeyATJPGTSSIDMQQI-UHFFFAOYSA-N
XLogP3.55
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.55
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-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole (CID 134331647) is 5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole is CC(C)(C)c1cc(C(F)(F)F)nn1C1CCOCC1.
What is the InChIKey of 5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is ATJPGTSSIDMQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-12(2,3)11-8-10(13(14,15)16)17-18(11)9-4-6-19-7-5-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
5-tert-butyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 276.30 g/mol, XLogP of 3.55, 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-(oxan-4-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 134331647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).