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

C12H11F3N4O — CID 170389352

IUPAC2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one
SMILESCC(C)C(=O)c1cn(-c2ncccn2)nc1C(F)(F)F
InChIInChI=1S/C12H11F3N4O/c1-7(2)9(20)8-6-19(11-16-4-3-5-17-11)18-10(8)12(13,14)15/h3-7H,1-2H3
InChIKeyYFBBNOITFGDWOS-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.52
Rot. Bonds3

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

2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one (PubChem CID 170389352) has the molecular formula C12H11F3N4O and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one
PubChem CID170389352
Molecular FormulaC12H11F3N4O
Molecular Weight284.24 g/mol
Exact Mass284.09
IUPAC Name2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one
SMILESCC(C)C(=O)c1cn(-c2ncccn2)nc1C(F)(F)F
InChIInChI=1S/C12H11F3N4O/c1-7(2)9(20)8-6-19(11-16-4-3-5-17-11)18-10(8)12(13,14)15/h3-7H,1-2H3
InChIKeyYFBBNOITFGDWOS-UHFFFAOYSA-N
XLogP2.52
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one (CID 170389352) is 2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one is CC(C)C(=O)c1cn(-c2ncccn2)nc1C(F)(F)F.
What is the InChIKey of 2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one?
The InChIKey is YFBBNOITFGDWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O/c1-7(2)9(20)8-6-19(11-16-4-3-5-17-11)18-10(8)12(13,14)15/h3-7H,1-2H3.
What are the key properties of 2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one?
2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one has a molecular weight of 284.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 170389352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).