1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole

C14H21F3N2O — CID 134331560

IUPAC1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1cc(C(F)(F)F)nn1CCC1CCOCC1
InChIInChI=1S/C14H21F3N2O/c1-10(2)12-9-13(14(15,16)17)18-19(12)6-3-11-4-7-20-8-5-11/h9-11H,3-8H2,1-2H3
InChIKeySAOIXYLOBFRYKP-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.84
Rot. Bonds4

About 1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole

1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 134331560) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID134331560
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1cc(C(F)(F)F)nn1CCC1CCOCC1
InChIInChI=1S/C14H21F3N2O/c1-10(2)12-9-13(14(15,16)17)18-19(12)6-3-11-4-7-20-8-5-11/h9-11H,3-8H2,1-2H3
InChIKeySAOIXYLOBFRYKP-UHFFFAOYSA-N
XLogP3.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 134331560) is 1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole is CC(C)c1cc(C(F)(F)F)nn1CCC1CCOCC1.
What is the InChIKey of 1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is SAOIXYLOBFRYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c1-10(2)12-9-13(14(15,16)17)18-19(12)6-3-11-4-7-20-8-5-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 290.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 134331560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).