2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C10H10F3N5O — CID 139331657

IUPAC2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCN(C)c1cc(-n2[nH]c(C(F)(F)F)cc2=O)ncn1
InChIInChI=1S/C10H10F3N5O/c1-17(2)7-4-8(15-5-14-7)18-9(19)3-6(16-18)10(11,12)13/h3-5,16H,1-2H3
InChIKeyXGRBUSKOJYJACV-UHFFFAOYSA-N
MW273.22 g/mol
LogP1.04
Rot. Bonds2

About 2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one

2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 139331657) has the molecular formula C10H10F3N5O and a molecular weight of 273.22 g/mol. Its IUPAC name is 2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID139331657
Molecular FormulaC10H10F3N5O
Molecular Weight273.22 g/mol
Exact Mass273.08
IUPAC Name2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCN(C)c1cc(-n2[nH]c(C(F)(F)F)cc2=O)ncn1
InChIInChI=1S/C10H10F3N5O/c1-17(2)7-4-8(15-5-14-7)18-9(19)3-6(16-18)10(11,12)13/h3-5,16H,1-2H3
InChIKeyXGRBUSKOJYJACV-UHFFFAOYSA-N
XLogP1.04
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 139331657) is 2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one is CN(C)c1cc(-n2[nH]c(C(F)(F)F)cc2=O)ncn1.
What is the InChIKey of 2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is XGRBUSKOJYJACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O/c1-17(2)7-4-8(15-5-14-7)18-9(19)3-6(16-18)10(11,12)13/h3-5,16H,1-2H3.
What are the key properties of 2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 273.22 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 139331657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).