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

C12H17F3N2O — CID 134331623

IUPAC1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1cc(C(F)(F)F)nn1C1CCOCC1
InChIInChI=1S/C12H17F3N2O/c1-8(2)10-7-11(12(13,14)15)16-17(10)9-3-5-18-6-4-9/h7-9H,3-6H2,1-2H3
InChIKeyCBRRJFBTXNHTPU-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.38
Rot. Bonds2

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

1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 134331623) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID134331623
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1cc(C(F)(F)F)nn1C1CCOCC1
InChIInChI=1S/C12H17F3N2O/c1-8(2)10-7-11(12(13,14)15)16-17(10)9-3-5-18-6-4-9/h7-9H,3-6H2,1-2H3
InChIKeyCBRRJFBTXNHTPU-UHFFFAOYSA-N
XLogP3.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 134331623) is 1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole is CC(C)c1cc(C(F)(F)F)nn1C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is CBRRJFBTXNHTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-8(2)10-7-11(12(13,14)15)16-17(10)9-3-5-18-6-4-9/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 262.27 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 134331623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).