2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one

C10H9F3N4O — CID 4890845

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCc1cc(C)nc(N2N=C(C(F)(F)F)CC2=O)n1
InChIInChI=1S/C10H9F3N4O/c1-5-3-6(2)15-9(14-5)17-8(18)4-7(16-17)10(11,12)13/h3H,4H2,1-2H3
InChIKeyXTSCTOOZDXJRLK-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.75
Rot. Bonds1

About 2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one

2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 4890845) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID4890845
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCc1cc(C)nc(N2N=C(C(F)(F)F)CC2=O)n1
InChIInChI=1S/C10H9F3N4O/c1-5-3-6(2)15-9(14-5)17-8(18)4-7(16-17)10(11,12)13/h3H,4H2,1-2H3
InChIKeyXTSCTOOZDXJRLK-UHFFFAOYSA-N
XLogP1.75
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 4890845) is 2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one is Cc1cc(C)nc(N2N=C(C(F)(F)F)CC2=O)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is XTSCTOOZDXJRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c1-5-3-6(2)15-9(14-5)17-8(18)4-7(16-17)10(11,12)13/h3H,4H2,1-2H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 258.20 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 4890845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).