2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one

C13H12F3N7O — CID 59603562

IUPAC2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one
SMILESCN(C)c1cc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)ncn1
InChIInChI=1S/C13H12F3N7O/c1-21(2)10-3-11(18-6-17-10)23-12(24)8(4-20-23)22-5-9(19-7-22)13(14,15)16/h3-7,20H,1-2H3
InChIKeyUCNAPMCEWHQTHT-UHFFFAOYSA-N
MW339.28 g/mol
LogP1.23
Rot. Bonds3

About 2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one

2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one (PubChem CID 59603562) has the molecular formula C13H12F3N7O and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one
PubChem CID59603562
Molecular FormulaC13H12F3N7O
Molecular Weight339.28 g/mol
Exact Mass339.11
IUPAC Name2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one
SMILESCN(C)c1cc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)ncn1
InChIInChI=1S/C13H12F3N7O/c1-21(2)10-3-11(18-6-17-10)23-12(24)8(4-20-23)22-5-9(19-7-22)13(14,15)16/h3-7,20H,1-2H3
InChIKeyUCNAPMCEWHQTHT-UHFFFAOYSA-N
XLogP1.23
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one (CID 59603562) is 2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one is CN(C)c1cc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)ncn1.
What is the InChIKey of 2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one?
The InChIKey is UCNAPMCEWHQTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7O/c1-21(2)10-3-11(18-6-17-10)23-12(24)8(4-20-23)22-5-9(19-7-22)13(14,15)16/h3-7,20H,1-2H3.
What are the key properties of 2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one?
2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one has a molecular weight of 339.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 59603562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).