5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one

C12H14F6N2O — CID 83930173

IUPAC5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one
SMILESCC(=O)CCC(C)c1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C12H14F6N2O/c1-6(4-5-7(2)21)8-9(11(13,14)15)19-20(3)10(8)12(16,17)18/h6H,4-5H2,1-3H3
InChIKeyBBHONYWMRBOCGZ-UHFFFAOYSA-N
MW316.25 g/mol
LogP3.93
Rot. Bonds4

About 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one

5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one (PubChem CID 83930173) has the molecular formula C12H14F6N2O and a molecular weight of 316.25 g/mol. Its IUPAC name is 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one.

Molecular Properties

Compound Name5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one
PubChem CID83930173
Molecular FormulaC12H14F6N2O
Molecular Weight316.25 g/mol
Exact Mass316.10
IUPAC Name5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one
SMILESCC(=O)CCC(C)c1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C12H14F6N2O/c1-6(4-5-7(2)21)8-9(11(13,14)15)19-20(3)10(8)12(16,17)18/h6H,4-5H2,1-3H3
InChIKeyBBHONYWMRBOCGZ-UHFFFAOYSA-N
XLogP3.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one?
The IUPAC name of 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one (CID 83930173) is 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one.
What is the SMILES notation for 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one?
The canonical SMILES for 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one is CC(=O)CCC(C)c1c(C(F)(F)F)nn(C)c1C(F)(F)F.
What is the InChIKey of 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one?
The InChIKey is BBHONYWMRBOCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N2O/c1-6(4-5-7(2)21)8-9(11(13,14)15)19-20(3)10(8)12(16,17)18/h6H,4-5H2,1-3H3.
What are the key properties of 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one?
5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one has a molecular weight of 316.25 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexan-2-one is sourced from PubChem (CID 83930173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).