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

C13H19F3N2O — CID 157042376

IUPAC1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC(C)c1cc(C(F)(F)F)n(CC2CCCOC2)n1
InChIInChI=1S/C13H19F3N2O/c1-9(2)11-6-12(13(14,15)16)18(17-11)7-10-4-3-5-19-8-10/h6,9-10H,3-5,7-8H2,1-2H3
InChIKeyCMMWZXCZKHTQEO-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.45
Rot. Bonds3

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

1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 157042376) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID157042376
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC(C)c1cc(C(F)(F)F)n(CC2CCCOC2)n1
InChIInChI=1S/C13H19F3N2O/c1-9(2)11-6-12(13(14,15)16)18(17-11)7-10-4-3-5-19-8-10/h6,9-10H,3-5,7-8H2,1-2H3
InChIKeyCMMWZXCZKHTQEO-UHFFFAOYSA-N
XLogP3.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole (CID 157042376) is 1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole is CC(C)c1cc(C(F)(F)F)n(CC2CCCOC2)n1.
What is the InChIKey of 1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is CMMWZXCZKHTQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-9(2)11-6-12(13(14,15)16)18(17-11)7-10-4-3-5-19-8-10/h6,9-10H,3-5,7-8H2,1-2H3.
What are the key properties of 1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 276.30 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 157042376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).