1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one

C12H8F6N4O — CID 145446209

IUPAC1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F
InChIInChI=1S/C12H8F6N4O/c1-6(23)2-7-5-22(21-9(7)11(13,14)15)8-3-19-10(20-4-8)12(16,17)18/h3-5H,2H2,1H3
InChIKeyOSZMCFNLSBTDEL-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.83
Rot. Bonds3

About 1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one

1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one (PubChem CID 145446209) has the molecular formula C12H8F6N4O and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
PubChem CID145446209
Molecular FormulaC12H8F6N4O
Molecular Weight338.21 g/mol
Exact Mass338.06
IUPAC Name1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F
InChIInChI=1S/C12H8F6N4O/c1-6(23)2-7-5-22(21-9(7)11(13,14)15)8-3-19-10(20-4-8)12(16,17)18/h3-5H,2H2,1H3
InChIKeyOSZMCFNLSBTDEL-UHFFFAOYSA-N
XLogP2.83
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
The IUPAC name of 1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one (CID 145446209) is 1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
The canonical SMILES for 1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one is CC(=O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F.
What is the InChIKey of 1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
The InChIKey is OSZMCFNLSBTDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N4O/c1-6(23)2-7-5-22(21-9(7)11(13,14)15)8-3-19-10(20-4-8)12(16,17)18/h3-5H,2H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one has a molecular weight of 338.21 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one is sourced from PubChem (CID 145446209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).